N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide

C17H18N2O3 — CID 84568314

IUPACN-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
SMILESCC(C)(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3/c1-17(2,12-13-6-4-3-5-7-13)18-16(20)14-8-10-15(11-9-14)19(21)22/h3-11H,12H2,1-2H3,(H,18,20)
InChIKeyGISPMEDQPHKJCQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.35
Rot. Bonds5

About N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide

N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide (PubChem CID 84568314) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
PubChem CID84568314
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC NameN-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
SMILESCC(C)(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O3/c1-17(2,12-13-6-4-3-5-7-13)18-16(20)14-8-10-15(11-9-14)19(21)22/h3-11H,12H2,1-2H3,(H,18,20)
InChIKeyGISPMEDQPHKJCQ-UHFFFAOYSA-N
XLogP3.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
CID 68845942
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
CID 2270387
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119605451

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide (CID 84568314) is N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide is CC(C)(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide?
The InChIKey is GISPMEDQPHKJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2,12-13-6-4-3-5-7-13)18-16(20)14-8-10-15(11-9-14)19(21)22/h3-11H,12H2,1-2H3,(H,18,20).
What are the key properties of N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide?
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide has a molecular weight of 298.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 84568314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).