N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide

C20H24N4O4 — CID 86934684

IUPACN-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
SMILESCC(C)CC(C)(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C20H24N4O4/c1-13(2)12-20(3,19(21)26)23-18(25)14-9-10-16(17(11-14)24(27)28)22-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H2,21,26)(H,23,25)
InChIKeySICVYYILZPBQGM-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.36
Rot. Bonds8

About N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide

N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide (PubChem CID 86934684) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
PubChem CID86934684
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
SMILESCC(C)CC(C)(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C20H24N4O4/c1-13(2)12-20(3,19(21)26)23-18(25)14-9-10-16(17(11-14)24(27)28)22-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H2,21,26)(H,23,25)
InChIKeySICVYYILZPBQGM-UHFFFAOYSA-N
XLogP3.36
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-3-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 51251930
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-anilino-3-nitrobenzoate
CID 46818647
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide
CID 51938907

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide?
The IUPAC name of N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide (CID 86934684) is N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide.
What is the SMILES notation for N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide?
The canonical SMILES for N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide is CC(C)CC(C)(NC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide?
The InChIKey is SICVYYILZPBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13(2)12-20(3,19(21)26)23-18(25)14-9-10-16(17(11-14)24(27)28)22-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H2,21,26)(H,23,25).
What are the key properties of N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide?
N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide is sourced from PubChem (CID 86934684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).