N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide

C21H34N2O2 — CID 66795016

IUPACN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)NCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C21H34N2O2/c24-20(16-17-8-2-1-3-9-17)22-14-6-13-21(25)23-15-7-11-18-10-4-5-12-19(18)23/h12,17-18H,1-11,13-16H2,(H,22,24)
InChIKeyQIYXADKIQPVVEZ-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.16
Rot. Bonds6

About N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide

N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide (PubChem CID 66795016) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide
PubChem CID66795016
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC NameN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)NCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C21H34N2O2/c24-20(16-17-8-2-1-3-9-17)22-14-6-13-21(25)23-15-7-11-18-10-4-5-12-19(18)23/h12,17-18H,1-11,13-16H2,(H,22,24)
InChIKeyQIYXADKIQPVVEZ-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
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 N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide?
The IUPAC name of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide (CID 66795016) is N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide is O=C(CC1CCCCC1)NCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide?
The InChIKey is QIYXADKIQPVVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c24-20(16-17-8-2-1-3-9-17)22-14-6-13-21(25)23-15-7-11-18-10-4-5-12-19(18)23/h12,17-18H,1-11,13-16H2,(H,22,24).
What are the key properties of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide?
N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide has a molecular weight of 346.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide is sourced from PubChem (CID 66795016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).