3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium

C13H20ClN2O+ — CID 2261401

IUPAC3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)NCCC[NH+](C)C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10-5-6-11(9-12(10)14)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)/p+1
InChIKeyCJUKRGFRGSBLBR-UHFFFAOYSA-O
MW255.77 g/mol
LogP0.91
Rot. Bonds5

About 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium

3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 2261401) has the molecular formula C13H20ClN2O+ and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium
PubChem CID2261401
Molecular FormulaC13H20ClN2O+
Molecular Weight255.77 g/mol
Exact Mass255.13
IUPAC Name3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)NCCC[NH+](C)C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10-5-6-11(9-12(10)14)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)/p+1
InChIKeyCJUKRGFRGSBLBR-UHFFFAOYSA-O
XLogP0.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
3-chloro-N-(5-chloropentyl)-4-methylbenzamide
CID 107321227
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
3-chloro-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828729
4-chloro-N-(3-iodopropyl)-3-methylbenzamide
CID 114504083
2-[(3-chlorobenzoyl)amino]ethyl-dimethylazanium chloride
CID 18531817
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263
3-chloro-N-[(2-hydroxyphenyl)methyl]-4-methylbenzamide
CID 115610944
3-chloro-4-methyl-N-phenacylbenzamide
CID 64991400

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium (CID 2261401) is 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium is Cc1ccc(C(=O)NCCC[NH+](C)C)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium?
The InChIKey is CJUKRGFRGSBLBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19ClN2O/c1-10-5-6-11(9-12(10)14)13(17)15-7-4-8-16(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)/p+1.
What are the key properties of 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium?
3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 255.77 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 2261401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).