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

C31H34ClN4O+ — CID 5060544

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C31H33ClN4O/c1-22-11-12-24(19-23(22)2)30-21-28(27-9-3-4-10-29(27)34-30)31(37)33-13-6-14-35-15-17-36(18-16-35)26-8-5-7-25(32)20-26/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,33,37)/p+1
InChIKeyURSPLJKDTOLNLB-UHFFFAOYSA-O
MW514.09 g/mol
LogP4.70
Rot. Bonds7

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

N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide (PubChem CID 5060544) has the molecular formula C31H34ClN4O+ and a molecular weight of 514.09 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
PubChem CID5060544
Molecular FormulaC31H34ClN4O+
Molecular Weight514.09 g/mol
Exact Mass513.24
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C31H33ClN4O/c1-22-11-12-24(19-23(22)2)30-21-28(27-9-3-4-10-29(27)34-30)31(37)33-13-6-14-35-15-17-36(18-16-35)26-8-5-7-25(32)20-26/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,33,37)/p+1
InChIKeyURSPLJKDTOLNLB-UHFFFAOYSA-O
XLogP4.70
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.09
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-N-nonylquinoline-4-carboxamide
CID 4090468
2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
CID 4519108
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-(3-methylphenyl)-N-[6-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]hexyl]quinoline-4-carboxamide
CID 4535019
2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]ethyl-diethylazanium
CID 4114426
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(4-ethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinoline-4-carboxamide
CID 5095371
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)quinoline-4-carboxamide
CID 17372668
2-(3,4-dimethylphenyl)-N-[4-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4144858
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide (CID 5060544) is N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The InChIKey is URSPLJKDTOLNLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClN4O/c1-22-11-12-24(19-23(22)2)30-21-28(27-9-3-4-10-29(27)34-30)31(37)33-13-6-14-35-15-17-36(18-16-35)26-8-5-7-25(32)20-26/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,33,37)/p+1.
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide has a molecular weight of 514.09 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5060544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).