2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide

C27H34N3O+ — CID 4519108

IUPAC2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCCC3C)c3ccccc3n2)cc1C
InChIInChI=1S/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/p+1
InChIKeyCCFKEMMUIFSRQG-UHFFFAOYSA-O
MW416.59 g/mol
LogP4.10
Rot. Bonds6

About 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide

2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide (PubChem CID 4519108) has the molecular formula C27H34N3O+ and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
PubChem CID4519108
Molecular FormulaC27H34N3O+
Molecular Weight416.59 g/mol
Exact Mass416.27
IUPAC Name2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCCC3C)c3ccccc3n2)cc1C
InChIInChI=1S/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/p+1
InChIKeyCCFKEMMUIFSRQG-UHFFFAOYSA-O
XLogP4.10
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide 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

2-(3,4-dimethylphenyl)-N-nonylquinoline-4-carboxamide
CID 4090468
N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 5060544
2-(3,4-dimethylphenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749415
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]ethyl-diethylazanium
CID 4114426
2-(3-methylphenyl)-N-[6-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]hexyl]quinoline-4-carboxamide
CID 4535019
2-(3,4-dimethylphenyl)-N-[4-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4144858
[2-(3,4-dimethylphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1221554
3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
CID 9473008
N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082846
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N-[2-[(2-methylbenzoyl)amino]ethyl]-2-phenylquinoline-4-carboxamide
CID 8991019

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide (CID 4519108) is 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCCC[NH+]3CCCCC3C)c3ccccc3n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide?
The InChIKey is CCFKEMMUIFSRQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/p+1.
What are the key properties of 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide?
2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 4519108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).