N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

C35H35ClN4O2 — CID 124535147

IUPACN-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESC/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C35H35ClN4O2/c1-25(30-9-6-12-33(23-30)37-34(41)31-10-5-11-32(36)22-31)38-39-35(42)29-15-13-28(14-16-29)24-40-19-17-27(18-20-40)21-26-7-3-2-4-8-26/h2-16,22-23,27H,17-21,24H2,1H3,(H,37,41)(H,39,42)/b38-25-
InChIKeyBDJGBJZQLWWYDX-NHXQZRDHSA-N
MW579.14 g/mol
LogP7.20
Rot. Bonds9

About N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide

N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (PubChem CID 124535147) has the molecular formula C35H35ClN4O2 and a molecular weight of 579.14 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
PubChem CID124535147
Molecular FormulaC35H35ClN4O2
Molecular Weight579.14 g/mol
Exact Mass578.24
IUPAC NameN-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide
SMILESC/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C35H35ClN4O2/c1-25(30-9-6-12-33(23-30)37-34(41)31-10-5-11-32(36)22-31)38-39-35(42)29-15-13-28(14-16-29)24-40-19-17-27(18-20-40)21-26-7-3-2-4-8-26/h2-16,22-23,27H,17-21,24H2,1H3,(H,37,41)(H,39,42)/b38-25-
InChIKeyBDJGBJZQLWWYDX-NHXQZRDHSA-N
XLogP7.20
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
3-chloro-N-[3-[(Z)-C-methyl-N-(3-phenylpropanoylamino)carbonimidoyl]phenyl]benzamide
CID 126147743
N-[(Z)-1-(4-benzamidophenyl)ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 5441748
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
3,4-dichloro-N-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 3531180
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 92662299
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 6176812
3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 53283593
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide (CID 124535147) is N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is C/C(=N/NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
The InChIKey is BDJGBJZQLWWYDX-NHXQZRDHSA-N. The full InChI is InChI=1S/C35H35ClN4O2/c1-25(30-9-6-12-33(23-30)37-34(41)31-10-5-11-32(36)22-31)38-39-35(42)29-15-13-28(14-16-29)24-40-19-17-27(18-20-40)21-26-7-3-2-4-8-26/h2-16,22-23,27H,17-21,24H2,1H3,(H,37,41)(H,39,42)/b38-25-.
What are the key properties of N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide?
N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide has a molecular weight of 579.14 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[[4-[(4-benzylpiperidin-1-yl)methyl]benzoyl]amino]-C-methylcarbonimidoyl]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 124535147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).