N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide

C16H16N2O3 — CID 30397617

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11-6-8-13(9-7-11)12(2)17-16(19)14-4-3-5-15(10-14)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySAYXLGUEXDSMMF-LBPRGKRZSA-N
MW284.32 g/mol
LogP3.39
Rot. Bonds4

About N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide

N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 30397617) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID30397617
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H16N2O3/c1-11-6-8-13(9-7-11)12(2)17-16(19)14-4-3-5-15(10-14)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySAYXLGUEXDSMMF-LBPRGKRZSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.39
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'}

Analyze N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-[1-(4-methylphenyl)ethyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5262323
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 99994913
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide (CID 30397617) is N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc([C@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is SAYXLGUEXDSMMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-6-8-13(9-7-11)12(2)17-16(19)14-4-3-5-15(10-14)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide?
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 284.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 30397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).