1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane

C25H36N4OS — CID 142286678

IUPAC1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane
SMILESCC.CN/C=C(\CN)CN1CCCc2cc(C(=O)NCc3ccc(SC)cc3)ccc21
InChIInChI=1S/C23H30N4OS.C2H6/c1-25-14-18(13-24)16-27-11-3-4-19-12-20(7-10-22(19)27)23(28)26-15-17-5-8-21(29-2)9-6-17;1-2/h5-10,12,14,25H,3-4,11,13,15-16,24H2,1-2H3,(H,26,28);1-2H3/b18-14+;
InChIKeyFWYAVAXNBXALAB-LSJACRKWSA-N
MW440.66 g/mol
LogP4.18
Rot. Bonds8

About 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane

1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane (PubChem CID 142286678) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane.

Molecular Properties

Compound Name1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane
PubChem CID142286678
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC Name1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane
SMILESCC.CN/C=C(\CN)CN1CCCc2cc(C(=O)NCc3ccc(SC)cc3)ccc21
InChIInChI=1S/C23H30N4OS.C2H6/c1-25-14-18(13-24)16-27-11-3-4-19-12-20(7-10-22(19)27)23(28)26-15-17-5-8-21(29-2)9-6-17;1-2/h5-10,12,14,25H,3-4,11,13,15-16,24H2,1-2H3,(H,26,28);1-2H3/b18-14+;
InChIKeyFWYAVAXNBXALAB-LSJACRKWSA-N
XLogP4.18
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2E)-2-(aminomethylidene)butyl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 142286391
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
4-acetamido-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 60574288
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985
2-[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-pyrrolidin-1-ylethanone
CID 63095254
1-[1-(2-chloroprop-2-enyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662516
N-[(4-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167923
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608841

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane?
The IUPAC name of 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane (CID 142286678) is 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane.
What is the SMILES notation for 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane?
The canonical SMILES for 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane is CC.CN/C=C(\CN)CN1CCCc2cc(C(=O)NCc3ccc(SC)cc3)ccc21.
What is the InChIKey of 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane?
The InChIKey is FWYAVAXNBXALAB-LSJACRKWSA-N. The full InChI is InChI=1S/C23H30N4OS.C2H6/c1-25-14-18(13-24)16-27-11-3-4-19-12-20(7-10-22(19)27)23(28)26-15-17-5-8-21(29-2)9-6-17;1-2/h5-10,12,14,25H,3-4,11,13,15-16,24H2,1-2H3,(H,26,28);1-2H3/b18-14+;.
What are the key properties of 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane?
1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane has a molecular weight of 440.66 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;ethane is sourced from PubChem (CID 142286678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).