4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide

C18H19ClN2O3 — CID 132652762

IUPAC4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
SMILESCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19ClN2O3/c1-4-16(13-6-5-11(2)12(3)9-13)20-18(22)14-7-8-15(19)17(10-14)21(23)24/h5-10,16H,4H2,1-3H3,(H,20,22)
InChIKeyBRCIKJSVCGHQHY-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.75
Rot. Bonds5

About 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide

4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide (PubChem CID 132652762) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
PubChem CID132652762
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
SMILESCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19ClN2O3/c1-4-16(13-6-5-11(2)12(3)9-13)20-18(22)14-7-8-15(19)17(10-14)21(23)24/h5-10,16H,4H2,1-3H3,(H,20,22)
InChIKeyBRCIKJSVCGHQHY-UHFFFAOYSA-N
XLogP4.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.75
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

4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
4-chloro-N-[1-(2,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652761
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]benzamide
CID 99994348
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132670385

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide (CID 132652762) is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide is CCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)c(C)c1.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide?
The InChIKey is BRCIKJSVCGHQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-4-16(13-6-5-11(2)12(3)9-13)20-18(22)14-7-8-15(19)17(10-14)21(23)24/h5-10,16H,4H2,1-3H3,(H,20,22).
What are the key properties of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide?
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide has a molecular weight of 346.81 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 132652762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).