2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide

C17H19N3O3 — CID 27017917

IUPAC2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-12(13-6-4-3-5-7-13)11-19-17(21)15-10-14(20(22)23)8-9-16(15)18-2/h3-10,12,18H,11H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyOOPPCCGSRYGYRI-GFCCVEGCSA-N
MW313.36 g/mol
LogP3.17
Rot. Bonds6

About 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide

2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 27017917) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID27017917
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-12(13-6-4-3-5-7-13)11-19-17(21)15-10-14(20(22)23)8-9-16(15)18-2/h3-10,12,18H,11H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyOOPPCCGSRYGYRI-GFCCVEGCSA-N
XLogP3.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 75403133
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
CID 46455730
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide (CID 27017917) is 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is OOPPCCGSRYGYRI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12(13-6-4-3-5-7-13)11-19-17(21)15-10-14(20(22)23)8-9-16(15)18-2/h3-10,12,18H,11H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide?
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 313.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 27017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).