N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide

C17H18ClN3O3 — CID 2952575

IUPACN-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-12-5-2-3-6-14(12)17(22)20-10-4-9-19-15-8-7-13(18)11-16(15)21(23)24/h2-3,5-8,11,19H,4,9-10H2,1H3,(H,20,22)
InChIKeyGQDFPQBPZUHZPG-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.79
Rot. Bonds7

About N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide

N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide (PubChem CID 2952575) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
PubChem CID2952575
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-12-5-2-3-6-14(12)17(22)20-10-4-9-19-15-8-7-13(18)11-16(15)21(23)24/h2-3,5-8,11,19H,4,9-10H2,1H3,(H,20,22)
InChIKeyGQDFPQBPZUHZPG-UHFFFAOYSA-N
XLogP3.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208
2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
5-fluoro-2-methyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 36937734
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
2-(4-chloro-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9195708
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
4-amino-5-chloro-2-methoxy-N-[3-(4-methyl-2-nitroanilino)propyl]benzamide
CID 119799098

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide?
The IUPAC name of N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide (CID 2952575) is N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide?
The canonical SMILES for N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide?
The InChIKey is GQDFPQBPZUHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-12-5-2-3-6-14(12)17(22)20-10-4-9-19-15-8-7-13(18)11-16(15)21(23)24/h2-3,5-8,11,19H,4,9-10H2,1H3,(H,20,22).
What are the key properties of N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide?
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide has a molecular weight of 347.80 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide is sourced from PubChem (CID 2952575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).