3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide

C32H40N8O3 — CID 142027503

IUPAC3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NC)c2)c2ccc(C(C)(CC)C(C)CC)cc2)cc1
InChIInChI=1S/C32H40N8O3/c1-6-21(3)32(4,7-2)25-15-17-27(18-16-25)40(31(43)36-26-10-8-9-24(19-26)28(41)35-5)20-22-11-13-23(14-12-22)29(42)37-30(33)38-39-34/h8-19,21H,6-7,20H2,1-5H3,(H,35,41)(H,36,43)(H4,33,34,37,38,42)
InChIKeyFVHFEZQIGBOILC-UHFFFAOYSA-N
MW584.73 g/mol
LogP5.99
Rot. Bonds11

About 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide

3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide (PubChem CID 142027503) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide
PubChem CID142027503
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Name3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NC)c2)c2ccc(C(C)(CC)C(C)CC)cc2)cc1
InChIInChI=1S/C32H40N8O3/c1-6-21(3)32(4,7-2)25-15-17-27(18-16-25)40(31(43)36-26-10-8-9-24(19-26)28(41)35-5)20-22-11-13-23(14-12-22)29(42)37-30(33)38-39-34/h8-19,21H,6-7,20H2,1-5H3,(H,35,41)(H,36,43)(H4,33,34,37,38,42)
InChIKeyFVHFEZQIGBOILC-UHFFFAOYSA-N
XLogP5.99
TPSA165.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
CID 136649422
3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 18346946
4-[[4-tert-butyl-N-[(3-phenylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549831
4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549819
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387
4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027458
N-methyl-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17233162
N-methyl-4-[[methyl-[(3-methylphenyl)carbamoyl]amino]methyl]benzamide
CID 27734618
3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid
CID 10405961
3-[[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 37212825

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide (CID 142027503) is 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cccc(C(=O)NC)c2)c2ccc(C(C)(CC)C(C)CC)cc2)cc1.
What is the InChIKey of 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide?
The InChIKey is FVHFEZQIGBOILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-6-21(3)32(4,7-2)25-15-17-27(18-16-25)40(31(43)36-26-10-8-9-24(19-26)28(41)35-5)20-22-11-13-23(14-12-22)29(42)37-30(33)38-39-34/h8-19,21H,6-7,20H2,1-5H3,(H,35,41)(H,36,43)(H4,33,34,37,38,42).
What are the key properties of 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide?
3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide has a molecular weight of 584.73 g/mol, XLogP of 5.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 142027503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).