tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide

C50H61Cl4N5O6 — CID 158234864

IUPACtert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3ccccc3Cl)C2)CC1.CCCCCN(C)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1
InChIInChI=1S/C27H33Cl2N3O4.C23H28Cl2N2O2/c1-27(2,3)36-26(34)31-14-6-13-30(15-16-31)25(33)32-17-21(18-32)35-24(19-9-11-20(28)12-10-19)22-7-4-5-8-23(22)29;1-3-4-7-14-26(2)23(28)27-15-19(16-27)29-22(17-10-12-18(24)13-11-17)20-8-5-6-9-21(20)25/h4-5,7-12,21,24H,6,13-18H2,1-3H3;5-6,8-13,19,22H,3-4,7,14-16H2,1-2H3
InChIKeyGEVKBXSDNNAPJA-UHFFFAOYSA-N
MW969.88 g/mol
LogP11.87
Rot. Bonds12

About tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide

tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide (PubChem CID 158234864) has the molecular formula C50H61Cl4N5O6 and a molecular weight of 969.88 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide
PubChem CID158234864
Molecular FormulaC50H61Cl4N5O6
Molecular Weight969.88 g/mol
Exact Mass967.34
IUPAC Nametert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3ccccc3Cl)C2)CC1.CCCCCN(C)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1
InChIInChI=1S/C27H33Cl2N3O4.C23H28Cl2N2O2/c1-27(2,3)36-26(34)31-14-6-13-30(15-16-31)25(33)32-17-21(18-32)35-24(19-9-11-20(28)12-10-19)22-7-4-5-8-23(22)29;1-3-4-7-14-26(2)23(28)27-15-19(16-27)29-22(17-10-12-18(24)13-11-17)20-8-5-6-9-21(20)25/h4-5,7-12,21,24H,6,13-18H2,1-3H3;5-6,8-13,19,22H,3-4,7,14-16H2,1-2H3
InChIKeyGEVKBXSDNNAPJA-UHFFFAOYSA-N
XLogP11.87
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.88
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide with MolForge

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Related Compounds

3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide
CID 11235898
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
CID 142156946
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 57401755
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
N-benzyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-[2-(dimethylamino)ethyl]azetidine-1-carboxamide
CID 57399969
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
N-methyl-N-pentylpyrrolidine-1-carboxamide
CID 116654215
2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273943
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
N-butyl-1-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 78900799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide?
The IUPAC name of tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide (CID 158234864) is tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide.
What is the SMILES notation for tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide?
The canonical SMILES for tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide is CC(C)(C)OC(=O)N1CCCN(C(=O)N2CC(OC(c3ccc(Cl)cc3)c3ccccc3Cl)C2)CC1.CCCCCN(C)C(=O)N1CC(OC(c2ccc(Cl)cc2)c2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide?
The InChIKey is GEVKBXSDNNAPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4.C23H28Cl2N2O2/c1-27(2,3)36-26(34)31-14-6-13-30(15-16-31)25(33)32-17-21(18-32)35-24(19-9-11-20(28)12-10-19)22-7-4-5-8-23(22)29;1-3-4-7-14-26(2)23(28)27-15-19(16-27)29-22(17-10-12-18(24)13-11-17)20-8-5-6-9-21(20)25/h4-5,7-12,21,24H,6,13-18H2,1-3H3;5-6,8-13,19,22H,3-4,7,14-16H2,1-2H3.
What are the key properties of tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide?
tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide has a molecular weight of 969.88 g/mol, XLogP of 11.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]-1,4-diazepane-1-carboxylate;3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide is sourced from PubChem (CID 158234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).