N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

C23H31N3O3S — CID 24640146

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)N(C)C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-17-8-10-18(11-9-17)22(25(2)3)16-24-23(27)20-12-13-21-19(15-20)7-6-14-26(21)30(4,28)29/h8-13,15,22H,5-7,14,16H2,1-4H3,(H,24,27)
InChIKeyXDUVOUSIGPHKBH-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 24640146) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID24640146
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCCc1ccc(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)N(C)C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-17-8-10-18(11-9-17)22(25(2)3)16-24-23(27)20-12-13-21-19(15-20)7-6-14-26(21)30(4,28)29/h8-13,15,22H,5-7,14,16H2,1-4H3,(H,24,27)
InChIKeyXDUVOUSIGPHKBH-UHFFFAOYSA-N
XLogP2.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 30527592
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 86980901
1-methylsulfonyl-N-(2-pyrrolidin-1-ylbutyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 43064866
N-(3-amino-2-methylpropyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119995968
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
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
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
N-[(2R)-2-(ethylamino)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 120652193
2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
1-methylsulfonyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 46476297

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 24640146) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is CCc1ccc(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is XDUVOUSIGPHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-5-17-8-10-18(11-9-17)22(25(2)3)16-24-23(27)20-12-13-21-19(15-20)7-6-14-26(21)30(4,28)29/h8-13,15,22H,5-7,14,16H2,1-4H3,(H,24,27).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 24640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).