N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide

C22H19ClN2O3 — CID 145403503

IUPACN-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide
SMILESCc1ccc([C@@H](c2ccccc2)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C22H19ClN2O3/c1-15-8-13-19(20(23)14-15)21(16-6-4-3-5-7-16)24(2)22(26)17-9-11-18(12-10-17)25(27)28/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyILACOLDBDHZGCM-OAQYLSRUSA-N
MW394.86 g/mol
LogP5.42
Rot. Bonds5

About N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide

N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide (PubChem CID 145403503) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide
PubChem CID145403503
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide
SMILESCc1ccc([C@@H](c2ccccc2)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C22H19ClN2O3/c1-15-8-13-19(20(23)14-15)21(16-6-4-3-5-7-16)24(2)22(26)17-9-11-18(12-10-17)25(27)28/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyILACOLDBDHZGCM-OAQYLSRUSA-N
XLogP5.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
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-[1H-indol-3-yl(phenyl)methyl]-N-(4-methylphenyl)-4-nitrobenzamide
CID 71399212
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
N-[hydroxy(phenyl)methyl]-N-methylbenzamide
CID 134892565
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
N-benzhydryl-4-nitrobenzamide
CID 676068
N-(benzenesulfonyl)-4-nitrobenzohydrazide
CID 53437534
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide (CID 145403503) is N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide is Cc1ccc([C@@H](c2ccccc2)N(C)C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide?
The InChIKey is ILACOLDBDHZGCM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-15-8-13-19(20(23)14-15)21(16-6-4-3-5-7-16)24(2)22(26)17-9-11-18(12-10-17)25(27)28/h3-14,21H,1-2H3/t21-/m1/s1.
What are the key properties of N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide?
N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide has a molecular weight of 394.86 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-chloro-4-methylphenyl)-phenylmethyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 145403503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).