N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide

C109H135ClN14O17 — CID 161191652

IUPACN-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide
SMILESC.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(NC(=O)c3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(NC(=O)c2ccccc2)C1.O=C(Cl)c1ccccc1.O=C(NC1CN(C2CN(C(=O)c3ccc(-c4ccccc4)cc3)C2)C1)c1ccccc1.O=C(NC1CN(C2CNC2)C1)c1ccccc1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2.C18H25N3O3.C15H20N2O3.C13H17N3O.C13H10O2.C8H16N2O2.C8H13NO3.C7H5ClO.CH4/c30-25(21-9-5-2-6-10-21)27-23-15-28(16-23)24-17-29(18-24)26(31)22-13-11-20(12-14-22)19-7-3-1-4-8-19;1-18(2,3)24-17(23)21-11-15(12-21)20-9-14(10-20)19-16(22)13-7-5-4-6-8-13;1-15(2,3)20-14(19)17-9-12(10-17)16-13(18)11-7-5-4-6-8-11;17-13(10-4-2-1-3-5-10)15-11-8-16(9-11)12-6-14-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;/h1-14,23-24H,15-18H2,(H,27,30);4-8,14-15H,9-12H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,16,18);1-5,11-12,14H,6-9H2,(H,15,17);1-9H,(H,14,15);6H,4-5,9H2,1-3H3;4-5H2,1-3H3;1-5H;1H4
InChIKeyUTULBHXUGYRAOW-UHFFFAOYSA-N
MW1948.81 g/mol
LogP14.24
Rot. Bonds16

About N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide

N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide (PubChem CID 161191652) has the molecular formula C109H135ClN14O17 and a molecular weight of 1948.81 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide
PubChem CID161191652
Molecular FormulaC109H135ClN14O17
Molecular Weight1948.81 g/mol
Exact Mass1946.98
IUPAC NameN-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide
SMILESC.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(NC(=O)c3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(NC(=O)c2ccccc2)C1.O=C(Cl)c1ccccc1.O=C(NC1CN(C2CN(C(=O)c3ccc(-c4ccccc4)cc3)C2)C1)c1ccccc1.O=C(NC1CN(C2CNC2)C1)c1ccccc1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2.C18H25N3O3.C15H20N2O3.C13H17N3O.C13H10O2.C8H16N2O2.C8H13NO3.C7H5ClO.CH4/c30-25(21-9-5-2-6-10-21)27-23-15-28(16-23)24-17-29(18-24)26(31)22-13-11-20(12-14-22)19-7-3-1-4-8-19;1-18(2,3)24-17(23)21-11-15(12-21)20-9-14(10-20)19-16(22)13-7-5-4-6-8-13;1-15(2,3)20-14(19)17-9-12(10-17)16-13(18)11-7-5-4-6-8-11;17-13(10-4-2-1-3-5-10)15-11-8-16(9-11)12-6-14-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;/h1-14,23-24H,15-18H2,(H,27,30);4-8,14-15H,9-12H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,16,18);1-5,11-12,14H,6-9H2,(H,15,17);1-9H,(H,14,15);6H,4-5,9H2,1-3H3;4-5H2,1-3H3;1-5H;1H4
InChIKeyUTULBHXUGYRAOW-UHFFFAOYSA-N
XLogP14.24
TPSA374.08 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.81
LogP ≤ 514.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide with MolForge

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Related Compounds

4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carbonyl]amino]ethyl]benzoic acid
CID 157485192
2-(1-Aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate
CID 91524369
1-Benzhydryl-3-methylazetidine;benzyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;dichloromethane;4-phenylbenzoic acid
CID 123703993
2-amino-1-phenylethanol;(1R,2S,5R)-N-(2-amino-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;(1R,2S,5R)-N-[2-[[(2R)-2-aminopropanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;tert-butyl N-[(2R)-1-[[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate;(1R,2S,5R)-N-(2-hydroxy-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;bis((1R,2S,5R)-5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide);(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;trioxochromium
CID 157347132
[4-(Azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;1-(4-benzylphenyl)ethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate
CID 157548934
Benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone;methane
CID 157655644
azetidin-3-one;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(4-phenylbenzoyl)azetidin-3-yl]amino]pyrrolidine-1-carboxylate;3-fluorobenzoic acid;[3-[[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-(4-phenylphenyl)methanone;1-(4-phenylbenzoyl)azetidin-3-one;4-phenylbenzoyl chloride;(4-phenylphenyl)-[3-[[(3S)-pyrrolidin-3-yl]amino]azetidin-1-yl]methanone;dihydrochloride
CID 157960628
Benzoic acid;[4-[1-(4-cyclohexylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone;(4-cyclohexylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 158145679
2-amino-1-phenylethanol;(1R,2S,5R)-N-(2-amino-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;(1R,2S,5R)-N-[2-[[(2R)-2-aminopropanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;tert-butyl N-[(2R)-1-[[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate;(1R,2S,5R)-N-(2-hydroxy-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;(1R,2S,5R)-5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;trioxochromium
CID 158808812
[4-(Azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate;methane
CID 159314980
N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide
CID 159812781
azetidin-3-one;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(4-phenylbenzoyl)azetidin-3-yl]amino]pyrrolidine-1-carboxylate;3-fluorobenzoic acid;[3-[[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-(4-phenylphenyl)methanone;methane;1-(4-phenylbenzoyl)azetidin-3-one;4-phenylbenzoyl chloride;(4-phenylphenyl)-[3-[[(3S)-pyrrolidin-3-yl]amino]azetidin-1-yl]methanone;dihydrochloride
CID 160554011

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The IUPAC name of N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide (CID 161191652) is N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide.
What is the SMILES notation for N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The canonical SMILES for N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide is C.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(N2CC(NC(=O)c3ccccc3)C2)C1.CC(C)(C)OC(=O)N1CC(NC(=O)c2ccccc2)C1.O=C(Cl)c1ccccc1.O=C(NC1CN(C2CN(C(=O)c3ccc(-c4ccccc4)cc3)C2)C1)c1ccccc1.O=C(NC1CN(C2CNC2)C1)c1ccccc1.O=C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide?
The InChIKey is UTULBHXUGYRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C18H25N3O3.C15H20N2O3.C13H17N3O.C13H10O2.C8H16N2O2.C8H13NO3.C7H5ClO.CH4/c30-25(21-9-5-2-6-10-21)27-23-15-28(16-23)24-17-29(18-24)26(31)22-13-11-20(12-14-22)19-7-3-1-4-8-19;1-18(2,3)24-17(23)21-11-15(12-21)20-9-14(10-20)19-16(22)13-7-5-4-6-8-13;1-15(2,3)20-14(19)17-9-12(10-17)16-13(18)11-7-5-4-6-8-11;17-13(10-4-2-1-3-5-10)15-11-8-16(9-11)12-6-14-7-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8(2,3)12-7(11)10-4-6(9)5-10;1-8(2,3)12-7(11)9-4-6(10)5-9;8-7(9)6-4-2-1-3-5-6;/h1-14,23-24H,15-18H2,(H,27,30);4-8,14-15H,9-12H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,16,18);1-5,11-12,14H,6-9H2,(H,15,17);1-9H,(H,14,15);6H,4-5,9H2,1-3H3;4-5H2,1-3H3;1-5H;1H4.
What are the key properties of N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide?
N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide has a molecular weight of 1948.81 g/mol, XLogP of 14.24, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)azetidin-3-yl]benzamide;benzoyl chloride;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-benzamidoazetidine-1-carboxylate;tert-butyl 3-(3-benzamidoazetidin-1-yl)azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;methane;4-phenylbenzoic acid;N-[1-[1-(4-phenylbenzoyl)azetidin-3-yl]azetidin-3-yl]benzamide is sourced from PubChem (CID 161191652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).