1-chloro-N,N-diethylisoquinoline-4-carboxamide

C14H15ClN2O — CID 106765835

IUPAC1-chloro-N,N-diethylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H15ClN2O/c1-3-17(4-2)14(18)12-9-16-13(15)11-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3
InChIKeyRPLGVNHNWUXJRP-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.37
Rot. Bonds3

About 1-chloro-N,N-diethylisoquinoline-4-carboxamide

1-chloro-N,N-diethylisoquinoline-4-carboxamide (PubChem CID 106765835) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-chloro-N,N-diethylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N,N-diethylisoquinoline-4-carboxamide
PubChem CID106765835
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-chloro-N,N-diethylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H15ClN2O/c1-3-17(4-2)14(18)12-9-16-13(15)11-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3
InChIKeyRPLGVNHNWUXJRP-UHFFFAOYSA-N
XLogP3.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.37
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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Related Compounds

1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
CID 106765897
1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
CID 106765971
1-chloro-N-methyl-N-(2,2,2-trifluoroethyl)isoquinoline-4-carboxamide
CID 106765986
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-amino-N-ethyl-N-(3-hydroxypropyl)isoquinoline-4-carboxamide
CID 106772800
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-(methylamino)-N,N-dipropylisoquinoline-4-carboxamide
CID 106770174
ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766102

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-diethylisoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N,N-diethylisoquinoline-4-carboxamide (CID 106765835) is 1-chloro-N,N-diethylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N,N-diethylisoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N,N-diethylisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N,N-diethylisoquinoline-4-carboxamide?
The InChIKey is RPLGVNHNWUXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-3-17(4-2)14(18)12-9-16-13(15)11-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-chloro-N,N-diethylisoquinoline-4-carboxamide?
1-chloro-N,N-diethylisoquinoline-4-carboxamide has a molecular weight of 262.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N-diethylisoquinoline-4-carboxamide is sourced from PubChem (CID 106765835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).