5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide

C21H21Cl2N3O — CID 71203941

IUPAC5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(Cl)c2C)c2cccc(Cl)c12
InChIInChI=1S/C21H21Cl2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-8-6-10-17(23)19(14)15)25-18-11-7-9-16(22)13(18)3/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyBHQLVPBJTHCDGH-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.08
Rot. Bonds5

About 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide

5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide (PubChem CID 71203941) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
PubChem CID71203941
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)c1cnc(Nc2cccc(Cl)c2C)c2cccc(Cl)c12
InChIInChI=1S/C21H21Cl2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-8-6-10-17(23)19(14)15)25-18-11-7-9-16(22)13(18)3/h6-12H,4-5H2,1-3H3,(H,24,25)
InChIKeyBHQLVPBJTHCDGH-UHFFFAOYSA-N
XLogP6.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 71203859
1-(2,3-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186144
3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
CID 71187173
5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
CID 71186122
6-(3-chloro-2-methylanilino)-N,N-diethylpyridazine-3-carboxamide
CID 109124439
N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-5-methylisoquinoline-4-carboxamide
CID 71187217
1-(3,5-difluoroanilino)-N,N-diethyl-5-methylisoquinoline-4-carboxamide
CID 71186034
2-N-(3-chloro-2-methylphenyl)-6-N,6-N-diethylpyridine-2,6-dicarboxamide
CID 109098998
N-benzyl-2-(3-chloro-2-methylanilino)-N-ethylpyrimidine-5-carboxamide
CID 109258381
5-chloro-1-[2-chloro-3-(trifluoromethyl)anilino]-N-methyl-N-propan-2-ylisoquinoline-4-carboxamide
CID 71187390
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
5-amino-2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 114046976

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide?
The IUPAC name of 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide (CID 71203941) is 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide.
What is the SMILES notation for 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide?
The canonical SMILES for 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide is CCN(CC)C(=O)c1cnc(Nc2cccc(Cl)c2C)c2cccc(Cl)c12.
What is the InChIKey of 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide?
The InChIKey is BHQLVPBJTHCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-4-26(5-2)21(27)15-12-24-20(14-8-6-10-17(23)19(14)15)25-18-11-7-9-16(22)13(18)3/h6-12H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide?
5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide has a molecular weight of 402.33 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide is sourced from PubChem (CID 71203941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).