N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C21H34N4O3S — CID 78871163

IUPACN-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1
InChIInChI=1S/C21H34N4O3S/c1-3-23-13-15-24(16-14-23)11-5-4-10-22-21(26)19-8-9-20-18(17-19)7-6-12-25(20)29(2,27)28/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,26)
InChIKeyAPWVQKNXYCZKNM-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.55
Rot. Bonds8

About N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 78871163) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID78871163
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCCN1CCN(CCCCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1
InChIInChI=1S/C21H34N4O3S/c1-3-23-13-15-24(16-14-23)11-5-4-10-22-21(26)19-8-9-20-18(17-19)7-6-12-25(20)29(2,27)28/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,26)
InChIKeyAPWVQKNXYCZKNM-UHFFFAOYSA-N
XLogP1.55
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydroindole-5-carboxamide
CID 55742076
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
1-methylsulfonyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 46476297
N-[3-[cyclohexyl(methyl)amino]propyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78848292
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
1-methylsulfonyl-N-(2-pyrrolidin-1-ylbutyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 43064866
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
N-[3-(2-methoxyethoxy)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55407812
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 78871163) is N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is CCN1CCN(CCCCNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is APWVQKNXYCZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-3-23-13-15-24(16-14-23)11-5-4-10-22-21(26)19-8-9-20-18(17-19)7-6-12-25(20)29(2,27)28/h8-9,17H,3-7,10-16H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)butyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 78871163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).