[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C23H27N4O+ — CID 3295835

IUPAC[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CC[NH+](C)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C23H26N4O/c1-16-8-9-18(14-17(16)2)24-22-15-20(19-6-4-5-7-21(19)25-22)23(28)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/p+1
InChIKeyXNYVVICXFQRCTQ-UHFFFAOYSA-O
MW375.50 g/mol
LogP2.57
Rot. Bonds3

About [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 3295835) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID3295835
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1ccc(Nc2cc(C(=O)N3CC[NH+](C)CC3)c3ccccc3n2)cc1C
InChIInChI=1S/C23H26N4O/c1-16-8-9-18(14-17(16)2)24-22-15-20(19-6-4-5-7-21(19)25-22)23(28)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/p+1
InChIKeyXNYVVICXFQRCTQ-UHFFFAOYSA-O
XLogP2.57
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-dimethylanilino)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 5074067
[2-(methylamino)quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 62170916
2-(4-iodoanilino)quinoline-4-carboxylic acid
CID 43154791
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
2-(3,4-dimethylanilino)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 5074065
2-(3,4-dimethylanilino)-N-(furan-2-ylmethyl)quinoline-4-carboxamide
CID 5074064
azepan-1-yl-[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 112847771
[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367079
2-(3,4-dimethylanilino)quinolin-5-ol
CID 142739435
[2-(methylamino)quinolin-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 62968729
N-(3-chloro-4-methylphenyl)-4-(2-methylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 60557510
(3,4-dihydroxypyrrolidin-1-yl)-[2-(methylamino)quinolin-4-yl]methanone
CID 106673774

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 3295835) is [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1ccc(Nc2cc(C(=O)N3CC[NH+](C)CC3)c3ccccc3n2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is XNYVVICXFQRCTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O/c1-16-8-9-18(14-17(16)2)24-22-15-20(19-6-4-5-7-21(19)25-22)23(28)27-12-10-26(3)11-13-27/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)/p+1.
What are the key properties of [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 375.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)quinolin-4-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 3295835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).