1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide

C15H18ClN3O — CID 62641651

IUPAC1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
SMILESCCN(C)CCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H18ClN3O/c1-3-19(2)9-8-17-15(20)13-10-11-6-4-5-7-12(11)14(16)18-13/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyLPSMIHKSVIBDQD-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.57
Rot. Bonds5

About 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide

1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide (PubChem CID 62641651) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
PubChem CID62641651
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
SMILESCCN(C)CCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H18ClN3O/c1-3-19(2)9-8-17-15(20)13-10-11-6-4-5-7-12(11)14(16)18-13/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyLPSMIHKSVIBDQD-UHFFFAOYSA-N
XLogP2.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
N-[2-(dimethylamino)ethyl]-1-hydrazinylisoquinoline-3-carboxamide
CID 62249892
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
CID 103822716
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
CID 106173624
6-amino-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 62641667

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide (CID 62641651) is 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide is CCN(C)CCNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is LPSMIHKSVIBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-19(2)9-8-17-15(20)13-10-11-6-4-5-7-12(11)14(16)18-13/h4-7,10H,3,8-9H2,1-2H3,(H,17,20).
What are the key properties of 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide?
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 62641651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).