N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide

C16H19ClN2O — CID 43343375

IUPACN-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
SMILESCCCCN(CC)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H19ClN2O/c1-3-5-10-19(4-2)16(20)14-11-12-8-6-7-9-13(12)15(17)18-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXPYUFHZTFQWEOE-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.15
Rot. Bonds5

About N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide

N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide (PubChem CID 43343375) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
PubChem CID43343375
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
SMILESCCCCN(CC)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H19ClN2O/c1-3-5-10-19(4-2)16(20)14-11-12-8-6-7-9-13(12)15(17)18-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXPYUFHZTFQWEOE-UHFFFAOYSA-N
XLogP4.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide?
The IUPAC name of N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide (CID 43343375) is N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide.
What is the SMILES notation for N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide?
The canonical SMILES for N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide is CCCCN(CC)C(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide?
The InChIKey is XPYUFHZTFQWEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-3-5-10-19(4-2)16(20)14-11-12-8-6-7-9-13(12)15(17)18-14/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide?
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide has a molecular weight of 290.79 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide is sourced from PubChem (CID 43343375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).