N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

C13H21ClN2O2 — CID 43628458

IUPACN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H21ClN2O2/c14-8-7-12(17)15-13(18)16-9-3-5-10-4-1-2-6-11(10)16/h10-11H,1-9H2,(H,15,17,18)
InChIKeyLCPJLMRNODWUMG-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.51
Rot. Bonds2

About N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (PubChem CID 43628458) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
PubChem CID43628458
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC NameN-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C13H21ClN2O2/c14-8-7-12(17)15-13(18)16-9-3-5-10-4-1-2-6-11(10)16/h10-11H,1-9H2,(H,15,17,18)
InChIKeyLCPJLMRNODWUMG-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octahydroquinoline-1-carboxylic acid 3-chloropropylamide
CID 66795223
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-carbamoylpropanamide
CID 42927300
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620620
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620622
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620624
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628456
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628457
3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide
CID 54947973
3-chloro-N-[(2-ethylcyclohexyl)carbamoyl]propanamide
CID 54955402
3-chloro-N-[methyl-(2-methylcyclohexyl)carbamoyl]propanamide
CID 55004291
N-(3-chloropropanoyl)-2,3-dimethylpiperidine-1-carboxamide
CID 62122756
N-(3-chloropropanoyl)-2,4-dimethylpiperidine-1-carboxamide
CID 62330058

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (CID 43628458) is N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is O=C(CCCl)NC(=O)N1CCCC2CCCCC21.
What is the InChIKey of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The InChIKey is LCPJLMRNODWUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c14-8-7-12(17)15-13(18)16-9-3-5-10-4-1-2-6-11(10)16/h10-11H,1-9H2,(H,15,17,18).
What are the key properties of N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide has a molecular weight of 272.78 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 43628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).