2-nitro-N-(1-phenylbutan-2-yl)benzamide

C17H18N2O3 — CID 2972781

IUPAC2-nitro-N-(1-phenylbutan-2-yl)benzamide
SMILESCCC(Cc1ccccc1)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-2-14(12-13-8-4-3-5-9-13)18-17(20)15-10-6-7-11-16(15)19(21)22/h3-11,14H,2,12H2,1H3,(H,18,20)
InChIKeySMPVUZALGRIQMU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.35
Rot. Bonds6

About 2-nitro-N-(1-phenylbutan-2-yl)benzamide

2-nitro-N-(1-phenylbutan-2-yl)benzamide (PubChem CID 2972781) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-nitro-N-(1-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(1-phenylbutan-2-yl)benzamide
PubChem CID2972781
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-nitro-N-(1-phenylbutan-2-yl)benzamide
SMILESCCC(Cc1ccccc1)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-2-14(12-13-8-4-3-5-9-13)18-17(20)15-10-6-7-11-16(15)19(21)22/h3-11,14H,2,12H2,1H3,(H,18,20)
InChIKeySMPVUZALGRIQMU-UHFFFAOYSA-N
XLogP3.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

2-fluoro-N-(1-phenylbutan-2-yl)benzamide
CID 2973548
N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 778631
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-phenylbutan-2-yl)benzamide?
The IUPAC name of 2-nitro-N-(1-phenylbutan-2-yl)benzamide (CID 2972781) is 2-nitro-N-(1-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 2-nitro-N-(1-phenylbutan-2-yl)benzamide?
The canonical SMILES for 2-nitro-N-(1-phenylbutan-2-yl)benzamide is CCC(Cc1ccccc1)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(1-phenylbutan-2-yl)benzamide?
The InChIKey is SMPVUZALGRIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-14(12-13-8-4-3-5-9-13)18-17(20)15-10-6-7-11-16(15)19(21)22/h3-11,14H,2,12H2,1H3,(H,18,20).
What are the key properties of 2-nitro-N-(1-phenylbutan-2-yl)benzamide?
2-nitro-N-(1-phenylbutan-2-yl)benzamide has a molecular weight of 298.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 2972781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).