4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide

C29H38N6O3 — CID 91469477

IUPAC4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)CCC(=O)c2ccccc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H38N6O3/c1-29(2,3)23-13-15-24(16-14-23)35(26(37)18-17-25(36)21-7-5-4-6-8-21)19-20-9-11-22(12-10-20)27(38)32-28(33-30)34-31/h4-12,23-24,28,30-31H,13-19H2,1-3H3,(H,32,38)/b33-30+,34-31+
InChIKeyYKYUXKHQLMIJTO-MWAULZJESA-N
MW518.66 g/mol
LogP6.36
Rot. Bonds11

About 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide

4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide (PubChem CID 91469477) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
PubChem CID91469477
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)CCC(=O)c2ccccc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H38N6O3/c1-29(2,3)23-13-15-24(16-14-23)35(26(37)18-17-25(36)21-7-5-4-6-8-21)19-20-9-11-22(12-10-20)27(38)32-28(33-30)34-31/h4-12,23-24,28,30-31H,13-19H2,1-3H3,(H,32,38)/b33-30+,34-31+
InChIKeyYKYUXKHQLMIJTO-MWAULZJESA-N
XLogP6.36
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 90993094
4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91562605
4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
N-[3-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropyl]benzamide
CID 39968084
N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 173076058
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 141030159
4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
N-cyclopropyl-4-[[cyclopropyl(3-phenylbutanoyl)amino]methyl]benzamide
CID 134062285
N-cyclopropyl-4-[[cyclopropyl(3-phenoxypropanoyl)amino]methyl]benzamide
CID 34179021

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide (CID 91469477) is 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide is [H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)CCC(=O)c2ccccc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The InChIKey is YKYUXKHQLMIJTO-MWAULZJESA-N. The full InChI is InChI=1S/C29H38N6O3/c1-29(2,3)23-13-15-24(16-14-23)35(26(37)18-17-25(36)21-7-5-4-6-8-21)19-20-9-11-22(12-10-20)27(38)32-28(33-30)34-31/h4-12,23-24,28,30-31H,13-19H2,1-3H3,(H,32,38)/b33-30+,34-31+.
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide has a molecular weight of 518.66 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide is sourced from PubChem (CID 91469477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).