1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide

C21H21ClN2O — CID 59672249

IUPAC1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C21H21ClN2O/c1-14(2)11-12-23-21(25)19-13-15-7-3-4-8-16(15)20(24-19)17-9-5-6-10-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyNTIHMHNDCCSTTO-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.33
Rot. Bonds5

About 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide

1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide (PubChem CID 59672249) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
PubChem CID59672249
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C21H21ClN2O/c1-14(2)11-12-23-21(25)19-13-15-7-3-4-8-16(15)20(24-19)17-9-5-6-10-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)
InChIKeyNTIHMHNDCCSTTO-UHFFFAOYSA-N
XLogP5.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide
CID 59383470
4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 10504954
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 15740682
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 4587400
N-(3-aminobutyl)-2-(2-chlorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119496538
N-(2-methylpropyl)-1-(propylamino)isoquinoline-3-carboxamide
CID 62172724
2-(2,3-dichloroanilino)-6-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109333292
2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
CID 97086947

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide (CID 59672249) is 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide is CC(C)CCNC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide?
The InChIKey is NTIHMHNDCCSTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-14(2)11-12-23-21(25)19-13-15-7-3-4-8-16(15)20(24-19)17-9-5-6-10-18(17)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25).
What are the key properties of 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide?
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide has a molecular weight of 352.87 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 59672249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).