N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide

C23H21N3O4 — CID 46533511

IUPACN-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4/c1-16(25(2)23(28)19-11-7-13-21(15-19)26(29)30)18-10-6-12-20(14-18)24-22(27)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)
InChIKeyLPUFJTNDDPZWRO-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.68
Rot. Bonds6

About N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide

N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide (PubChem CID 46533511) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
PubChem CID46533511
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide
SMILESCC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O4/c1-16(25(2)23(28)19-11-7-13-21(15-19)26(29)30)18-10-6-12-20(14-18)24-22(27)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)
InChIKeyLPUFJTNDDPZWRO-UHFFFAOYSA-N
XLogP4.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
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

4-benzamido-N-[1-(3-benzamidophenyl)ethyl]-N-methylbenzamide
CID 46537045
N-[3-[(1R)-1-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]phenyl]benzamide
CID 34215372
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31869991
tert-butyl N-[3-[1-(3-benzamidophenyl)ethyl-methylcarbamoyl]phenyl]carbamate
CID 46533494
N-[1-(3-benzamidophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 46514714
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methoxy-N,4-dimethylbenzamide
CID 31870263
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
N-[(1R)-1-(3-benzamidophenyl)ethyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 31870185
N-[3-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231768
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide (CID 46533511) is N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide is CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide?
The InChIKey is LPUFJTNDDPZWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-16(25(2)23(28)19-11-7-13-21(15-19)26(29)30)18-10-6-12-20(14-18)24-22(27)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27).
What are the key properties of N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide?
N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide has a molecular weight of 403.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzamidophenyl)ethyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 46533511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).