2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide

C24H30ClN3O3 — CID 16681487

IUPAC2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H30ClN3O3/c1-3-24(2,23(29)26-20-9-5-4-6-10-20)27(17-18-13-15-19(25)16-14-18)21-11-7-8-12-22(21)28(30)31/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29)
InChIKeyKUSHEUDVCWTWOH-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.87
Rot. Bonds8

About 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide

2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide (PubChem CID 16681487) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide.

Molecular Properties

Compound Name2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide
PubChem CID16681487
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide
SMILESCCC(C)(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H30ClN3O3/c1-3-24(2,23(29)26-20-9-5-4-6-10-20)27(17-18-13-15-19(25)16-14-18)21-11-7-8-12-22(21)28(30)31/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29)
InChIKeyKUSHEUDVCWTWOH-UHFFFAOYSA-N
XLogP5.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-methylpyridine-2-carboxamide
CID 6940630
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
2-(4-chlorophenyl)-N-cyclopentyl-2-methylpropanamide
CID 47300023
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 132621846
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125051232
3-cyclohexyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(2-nitrophenyl)methyl]urea
CID 42709387
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100582728
2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132616113
2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132614247
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132624900
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 132613300

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide?
The IUPAC name of 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide (CID 16681487) is 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide.
What is the SMILES notation for 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide?
The canonical SMILES for 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide is CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide?
The InChIKey is KUSHEUDVCWTWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-3-24(2,23(29)26-20-9-5-4-6-10-20)27(17-18-13-15-19(25)16-14-18)21-11-7-8-12-22(21)28(30)31/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,26,29).
What are the key properties of 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide?
2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide has a molecular weight of 443.98 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-chlorophenyl)methyl]-2-nitroanilino]-N-cyclohexyl-2-methylbutanamide is sourced from PubChem (CID 16681487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).