6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide

C20H34N2O2 — CID 123337063

IUPAC6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide
SMILESCCCCN(C)C(=O)CCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H34N2O2/c1-3-4-15-21(2)19(23)13-7-8-14-20(24)22-16-9-11-17-10-5-6-12-18(17)22/h12,17H,3-11,13-16H2,1-2H3
InChIKeyZRRWADRXSVWSPH-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.11
Rot. Bonds8

About 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide

6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide (PubChem CID 123337063) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide
PubChem CID123337063
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide
SMILESCCCCN(C)C(=O)CCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H34N2O2/c1-3-4-15-21(2)19(23)13-7-8-14-20(24)22-16-9-11-17-10-5-6-12-18(17)22/h12,17H,3-11,13-16H2,1-2H3
InChIKeyZRRWADRXSVWSPH-UHFFFAOYSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide?
The IUPAC name of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide (CID 123337063) is 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide.
What is the SMILES notation for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide?
The canonical SMILES for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide is CCCCN(C)C(=O)CCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide?
The InChIKey is ZRRWADRXSVWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-3-4-15-21(2)19(23)13-7-8-14-20(24)22-16-9-11-17-10-5-6-12-18(17)22/h12,17H,3-11,13-16H2,1-2H3.
What are the key properties of 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide?
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide has a molecular weight of 334.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide is sourced from PubChem (CID 123337063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).