2-methyl-3-nitro-N-(3-phenylpropyl)benzamide

C17H18N2O3 — CID 2165229

IUPAC2-methyl-3-nitro-N-(3-phenylpropyl)benzamide
SMILESCc1c(C(=O)NCCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-13-15(10-5-11-16(13)19(21)22)17(20)18-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,18,20)
InChIKeyVWITYFNXUHGNOQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.27
Rot. Bonds6

About 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide

2-methyl-3-nitro-N-(3-phenylpropyl)benzamide (PubChem CID 2165229) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(3-phenylpropyl)benzamide
PubChem CID2165229
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-methyl-3-nitro-N-(3-phenylpropyl)benzamide
SMILESCc1c(C(=O)NCCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O3/c1-13-15(10-5-11-16(13)19(21)22)17(20)18-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,18,20)
InChIKeyVWITYFNXUHGNOQ-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-aminoisoquinolin-1(2H)-one
CID 2072
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
3-amino-N-[2-[(3-aminobenzoyl)amino]ethyl]benzamide
CID 3146924
N-((Benzoylamino)(3-nitrophenyl)methyl)benzamide
CID 1371821
2-nitro-N-(2-phenylethyl)benzamide
CID 720792
4'-Fluoro-3-nitrobenzanilide
CID 765293
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
5-amino-3,4-dihydroisoquinolin-1(2H)-one
CID 18369509
13-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190929
14-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190930
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide (CID 2165229) is 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide is Cc1c(C(=O)NCCCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide?
The InChIKey is VWITYFNXUHGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-13-15(10-5-11-16(13)19(21)22)17(20)18-12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,18,20).
What are the key properties of 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide?
2-methyl-3-nitro-N-(3-phenylpropyl)benzamide has a molecular weight of 298.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 2165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).