2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide

C18H19ClN2O3 — CID 132652757

IUPAC2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
SMILESCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C)cc1C
InChIInChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-8-6-13(21(23)24)10-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)
InChIKeyNJAWVZDQXMKQPW-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.75
Rot. Bonds5

About 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide

2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide (PubChem CID 132652757) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
PubChem CID132652757
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
SMILESCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C)cc1C
InChIInChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-8-6-13(21(23)24)10-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22)
InChIKeyNJAWVZDQXMKQPW-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-[1-(2,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652761
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254871
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
2-chloro-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 4234801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide (CID 132652757) is 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide is CCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(C)cc1C.
What is the InChIKey of 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide?
The InChIKey is NJAWVZDQXMKQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-4-17(14-7-5-11(2)9-12(14)3)20-18(22)15-8-6-13(21(23)24)10-16(15)19/h5-10,17H,4H2,1-3H3,(H,20,22).
What are the key properties of 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide?
2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-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 2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide is sourced from PubChem (CID 132652757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).