N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate

C115H130N12O9 — CID 172927705

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate
SMILESC(=N/Nc1ccccc1)\c1ccccc1.CCCC(=O)CC(=O)OCC.CCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCCNCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1.CCCc1c(C(=O)OCC)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H35N3O2.C23H29N3.C21H22N2O2.C19H18N2O2.C13H12N2.C8H14O3/c1-3-5-19-33(21-24-17-18-29-30(20-24)36-23-35-29)22-27-28(12-4-2)34(26-15-10-7-11-16-26)32-31(27)25-13-8-6-9-14-25;1-3-5-17-24-18-21-22(12-4-2)26(20-15-10-7-11-16-20)25-23(21)19-13-8-6-9-14-19;1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)22-23(18)17-14-9-6-10-15-17;1-2-9-16-17(19(22)23)18(14-10-5-3-6-11-14)20-21(16)15-12-7-4-8-13-15;1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13;1-3-5-7(9)6-8(10)11-4-2/h6-11,13-18,20H,3-5,12,19,21-23H2,1-2H3;6-11,13-16,24H,3-5,12,17-18H2,1-2H3;5-10,12-15H,3-4,11H2,1-2H3;3-8,10-13H,2,9H2,1H3,(H,22,23);1-11,15H;3-6H2,1-2H3/b;;;;14-11+;
InChIKeyOFEHDMHERUZAPD-VSKIQCNTSA-N
MW1824.38 g/mol
LogP25.70
Rot. Bonds39

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate (PubChem CID 172927705) has the molecular formula C115H130N12O9 and a molecular weight of 1824.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate
PubChem CID172927705
Molecular FormulaC115H130N12O9
Molecular Weight1824.38 g/mol
Exact Mass1823.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate
SMILESC(=N/Nc1ccccc1)\c1ccccc1.CCCC(=O)CC(=O)OCC.CCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCCNCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1.CCCc1c(C(=O)OCC)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C31H35N3O2.C23H29N3.C21H22N2O2.C19H18N2O2.C13H12N2.C8H14O3/c1-3-5-19-33(21-24-17-18-29-30(20-24)36-23-35-29)22-27-28(12-4-2)34(26-15-10-7-11-16-26)32-31(27)25-13-8-6-9-14-25;1-3-5-17-24-18-21-22(12-4-2)26(20-15-10-7-11-16-20)25-23(21)19-13-8-6-9-14-19;1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)22-23(18)17-14-9-6-10-15-17;1-2-9-16-17(19(22)23)18(14-10-5-3-6-11-14)20-21(16)15-12-7-4-8-13-15;1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13;1-3-5-7(9)6-8(10)11-4-2/h6-11,13-18,20H,3-5,12,19,21-23H2,1-2H3;6-11,13-16,24H,3-5,12,17-18H2,1-2H3;5-10,12-15H,3-4,11H2,1-2H3;3-8,10-13H,2,9H2,1H3,(H,22,23);1-11,15H;3-6H2,1-2H3/b;;;;14-11+;
InChIKeyOFEHDMHERUZAPD-VSKIQCNTSA-N
XLogP25.70
TPSA236.37 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.38
LogP ≤ 525.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 18437484
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667626
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
CID 142815237
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
CID 18438168
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
CID 55446485
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate (CID 172927705) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate is C(=N/Nc1ccccc1)\c1ccccc1.CCCC(=O)CC(=O)OCC.CCCCN(Cc1ccc2c(c1)OCO2)Cc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCCNCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCC.CCCc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1.CCCc1c(C(=O)OCC)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate?
The InChIKey is OFEHDMHERUZAPD-VSKIQCNTSA-N. The full InChI is InChI=1S/C31H35N3O2.C23H29N3.C21H22N2O2.C19H18N2O2.C13H12N2.C8H14O3/c1-3-5-19-33(21-24-17-18-29-30(20-24)36-23-35-29)22-27-28(12-4-2)34(26-15-10-7-11-16-26)32-31(27)25-13-8-6-9-14-25;1-3-5-17-24-18-21-22(12-4-2)26(20-15-10-7-11-16-20)25-23(21)19-13-8-6-9-14-19;1-3-11-18-19(21(24)25-4-2)20(16-12-7-5-8-13-16)22-23(18)17-14-9-6-10-15-17;1-2-9-16-17(19(22)23)18(14-10-5-3-6-11-14)20-21(16)15-12-7-4-8-13-15;1-3-7-12(8-4-1)11-14-15-13-9-5-2-6-10-13;1-3-5-7(9)6-8(10)11-4-2/h6-11,13-18,20H,3-5,12,19,21-23H2,1-2H3;6-11,13-16,24H,3-5,12,17-18H2,1-2H3;5-10,12-15H,3-4,11H2,1-2H3;3-8,10-13H,2,9H2,1H3,(H,22,23);1-11,15H;3-6H2,1-2H3/b;;;;14-11+;.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate has a molecular weight of 1824.38 g/mol, XLogP of 25.70, 39 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate is sourced from PubChem (CID 172927705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).