4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide

C29H40N6O3 — CID 91562605

IUPAC4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40N6O3/c1-19(2)38-25-16-10-22(11-17-25)27(37)35(24-14-12-23(13-15-24)29(3,4)5)18-20-6-8-21(9-7-20)26(36)32-28(33-30)34-31/h6-11,16-17,19,23-24,28,30-31H,12-15,18H2,1-5H3,(H,32,36)/b33-30+,34-31+
InChIKeyHPFIUHBDLWATBZ-MWAULZJESA-N
MW520.68 g/mol
LogP6.80
Rot. Bonds10

About 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide

4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide (PubChem CID 91562605) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
PubChem CID91562605
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
SMILES[H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40N6O3/c1-19(2)38-25-16-10-22(11-17-25)27(37)35(24-14-12-23(13-15-24)29(3,4)5)18-20-6-8-21(9-7-20)26(36)32-28(33-30)34-31/h6-11,16-17,19,23-24,28,30-31H,12-15,18H2,1-5H3,(H,32,36)/b33-30+,34-31+
InChIKeyHPFIUHBDLWATBZ-MWAULZJESA-N
XLogP6.80
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.80
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-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91469477
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
N-(2-cyclopropyl-2-hydroxypropyl)-4-propan-2-yloxybenzamide
CID 90499285
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
4-[[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54840298
N-(2-chloroethyl)-N-cyclopropyl-4-propan-2-yloxybenzamide
CID 63394289
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
4-benzyl-N-(4-cyclohexylphenyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]benzamide
CID 91496280
2-[[4-[[(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 141030159

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide (CID 91562605) is 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide is [H]/N=N/C(/N=N/[H])NC(=O)c1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
The InChIKey is HPFIUHBDLWATBZ-MWAULZJESA-N. The full InChI is InChI=1S/C29H40N6O3/c1-19(2)38-25-16-10-22(11-17-25)27(37)35(24-14-12-23(13-15-24)29(3,4)5)18-20-6-8-21(9-7-20)26(36)32-28(33-30)34-31/h6-11,16-17,19,23-24,28,30-31H,12-15,18H2,1-5H3,(H,32,36)/b33-30+,34-31+.
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide?
4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 6.80, 10 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-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide is sourced from PubChem (CID 91562605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).