1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide

C16H19ClN2O — CID 106766412

IUPAC1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
SMILESCCC(CC)CNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-3-11(4-2)9-19-16(20)14-10-18-15(17)13-8-6-5-7-12(13)14/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyTZZKJZVWWKLZQM-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.05
Rot. Bonds5

About 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide

1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide (PubChem CID 106766412) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
PubChem CID106766412
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
SMILESCCC(CC)CNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H19ClN2O/c1-3-11(4-2)9-19-16(20)14-10-18-15(17)13-8-6-5-7-12(13)14/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyTZZKJZVWWKLZQM-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(1-hydroxypentan-3-yl)isoquinoline-4-carboxamide
CID 106766389
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766102
1-chloro-N,N-diethylisoquinoline-4-carboxamide
CID 106765835
1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
CID 106766226
N-(2-ethylbutyl)-2-hydroxybenzamide
CID 115613562
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide (CID 106766412) is 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide is CCC(CC)CNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide?
The InChIKey is TZZKJZVWWKLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-3-11(4-2)9-19-16(20)14-10-18-15(17)13-8-6-5-7-12(13)14/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide?
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide has a molecular weight of 290.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).