N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide

C21H22ClN3O — CID 140611476

IUPACN-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide
SMILESCCC(Cl)(NC(=O)c1cncc2ccccc12)Nc1cccc(C)c1C
InChIInChI=1S/C21H22ClN3O/c1-4-21(22,24-19-11-7-8-14(2)15(19)3)25-20(26)18-13-23-12-16-9-5-6-10-17(16)18/h5-13,24H,4H2,1-3H3,(H,25,26)
InChIKeyVVXARRKXEUCMOF-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.00
Rot. Bonds5

About N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide

N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide (PubChem CID 140611476) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide
PubChem CID140611476
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide
SMILESCCC(Cl)(NC(=O)c1cncc2ccccc12)Nc1cccc(C)c1C
InChIInChI=1S/C21H22ClN3O/c1-4-21(22,24-19-11-7-8-14(2)15(19)3)25-20(26)18-13-23-12-16-9-5-6-10-17(16)18/h5-13,24H,4H2,1-3H3,(H,25,26)
InChIKeyVVXARRKXEUCMOF-UHFFFAOYSA-N
XLogP5.00
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
CID 140611462
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
N-(2,3-dimethylphenyl)isoquinoline-8-carboxamide
CID 110857655
N-[1-amino-1-(3-fluorophenyl)-2-hydroxyethyl]isoquinoline-4-carboxamide
CID 140660133
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
N-(2-methylbutan-2-yl)isoquinolin-4-amine
CID 71046911
N-(4-butan-2-yloxyphenyl)isoquinoline-4-carboxamide
CID 166193605
1-[4-ethyl-2-(isoquinolin-4-ylamino)-3-methylphenyl]ethanone
CID 91155319
N-(2,3-dimethylphenyl)-6-(ethylamino)pyridazine-3-carboxamide
CID 62166086
N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
CID 166186678
N-(2,3-dimethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228165

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide (CID 140611476) is N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide is CCC(Cl)(NC(=O)c1cncc2ccccc12)Nc1cccc(C)c1C.
What is the InChIKey of N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide?
The InChIKey is VVXARRKXEUCMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-4-21(22,24-19-11-7-8-14(2)15(19)3)25-20(26)18-13-23-12-16-9-5-6-10-17(16)18/h5-13,24H,4H2,1-3H3,(H,25,26).
What are the key properties of N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide?
N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-1-(2,3-dimethylanilino)propyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140611476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).