N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide

C21H18N2O3 — CID 43886300

IUPACN-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
SMILESCc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-15-10-12-17(13-11-15)20(16-6-3-2-4-7-16)22-21(24)18-8-5-9-19(14-18)23(25)26/h2-14,20H,1H3,(H,22,24)
InChIKeyBTWWHRWOIQMNJT-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide

N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide (PubChem CID 43886300) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
PubChem CID43886300
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC NameN-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
SMILESCc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-15-10-12-17(13-11-15)20(16-6-3-2-4-7-16)22-21(24)18-8-5-9-19(14-18)23(25)26/h2-14,20H,1H3,(H,22,24)
InChIKeyBTWWHRWOIQMNJT-UHFFFAOYSA-N
XLogP4.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.42
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

N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-[(S)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928119
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
N-benzhydryl-4-nitrobenzamide
CID 676068
N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-nitrobenzamide
CID 102556629
3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8797978

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide (CID 43886300) is N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide is Cc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide?
The InChIKey is BTWWHRWOIQMNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-15-10-12-17(13-11-15)20(16-6-3-2-4-7-16)22-21(24)18-8-5-9-19(14-18)23(25)26/h2-14,20H,1H3,(H,22,24).
What are the key properties of N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide?
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide has a molecular weight of 346.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 43886300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).