4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide

C17H18N2O3 — CID 26778619

IUPAC4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
SMILESCc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-12-8-9-15(10-16(12)19(21)22)17(20)18-11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyDYWZUXOWNWFLFN-CYBMUJFWSA-N
MW298.34 g/mol
LogP3.44
Rot. Bonds5

About 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide

4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 26778619) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID26778619
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
SMILESCc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-12-8-9-15(10-16(12)19(21)22)17(20)18-11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyDYWZUXOWNWFLFN-CYBMUJFWSA-N
XLogP3.44
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 ≤ 53.44
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-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
4-methyl-3-(3-methylbut-2-en-2-yl)-N-[(2R)-2-phenylpropyl]benzamide
CID 177366976
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide (CID 26778619) is 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide is Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is DYWZUXOWNWFLFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-8-9-15(10-16(12)19(21)22)17(20)18-11-13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide?
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 298.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 26778619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).