(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C18H27N3O2 — CID 139325836

IUPAC(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1C(C)Cc2cc(C(=O)NCCNC)ccc2N1C(C)=O
InChIInChI=1S/C18H27N3O2/c1-5-16-12(2)10-15-11-14(18(23)20-9-8-19-4)6-7-17(15)21(16)13(3)22/h6-7,11-12,16,19H,5,8-10H2,1-4H3,(H,20,23)/t12?,16-/m0/s1
InChIKeyLFRMLMCXGOFQJZ-INSVYWFGSA-N
MW317.43 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 139325836) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID139325836
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1C(C)Cc2cc(C(=O)NCCNC)ccc2N1C(C)=O
InChIInChI=1S/C18H27N3O2/c1-5-16-12(2)10-15-11-14(18(23)20-9-8-19-4)6-7-17(15)21(16)13(3)22/h6-7,11-12,16,19H,5,8-10H2,1-4H3,(H,20,23)/t12?,16-/m0/s1
InChIKeyLFRMLMCXGOFQJZ-INSVYWFGSA-N
XLogP1.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.96
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

(2S)-1-acetyl-N-ethyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326413
(2S,3R)-1-acetyl-N-(3-methoxypropyl)-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167025007
1-[(2S,3R)-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325722
N-[4-[(2R)-1-acetyl-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]formamide
CID 166139248
(2R)-1-acetyl-N-[2-[acetyl(methyl)amino]ethyl]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 144701670
(2R)-1-acetyl-2-cyclopropyl-N-(2-hydroxypropyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 144701590
(2R,3R)-2-cyclopropyl-1-ethanimidoyl-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 144701598
(2S)-1-acetyl-2,3-dimethyl-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139325986
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772
1-acetyl-N-[3-(methylamino)propyl]-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119259944
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 139325836) is (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CC[C@H]1C(C)Cc2cc(C(=O)NCCNC)ccc2N1C(C)=O.
What is the InChIKey of (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is LFRMLMCXGOFQJZ-INSVYWFGSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-16-12(2)10-15-11-14(18(23)20-9-8-19-4)6-7-17(15)21(16)13(3)22/h6-7,11-12,16,19H,5,8-10H2,1-4H3,(H,20,23)/t12?,16-/m0/s1.
What are the key properties of (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2-ethyl-3-methyl-N-[2-(methylamino)ethyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 139325836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).