2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide

C18H16ClN3O — CID 133310982

IUPAC2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide
SMILESCC(Nc1cc2ccccc2c(Cl)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-12(18(23)21-14-8-3-2-4-9-14)20-16-11-13-7-5-6-10-15(13)17(19)22-16/h2-12H,1H3,(H,20,22)(H,21,23)
InChIKeyVYGNYFAPYXCSPX-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.33
Rot. Bonds4

About 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide

2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide (PubChem CID 133310982) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide
PubChem CID133310982
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide
SMILESCC(Nc1cc2ccccc2c(Cl)n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-12(18(23)21-14-8-3-2-4-9-14)20-16-11-13-7-5-6-10-15(13)17(19)22-16/h2-12H,1H3,(H,20,22)(H,21,23)
InChIKeyVYGNYFAPYXCSPX-UHFFFAOYSA-N
XLogP4.33
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide
CID 133388133
2-(2-chloroanilino)-N-phenylpropanamide
CID 43083833
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
N-phenyl-2-(pyrazin-2-ylamino)propanamide
CID 133311086
2-(2,5-dichloroanilino)-N-phenylpropanamide
CID 43083844
(2S)-2-anilino-N-(2,6-dichloro-3-pyridinyl)propanamide
CID 121412300
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 133310996
2-[(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-N-phenylpropanamide
CID 133311048
2-(2-bromo-5-chloroanilino)-N-phenylpropanamide
CID 81281522
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769

Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide?
The IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide (CID 133310982) is 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide.
What is the SMILES notation for 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide?
The canonical SMILES for 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide is CC(Nc1cc2ccccc2c(Cl)n1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide?
The InChIKey is VYGNYFAPYXCSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-12(18(23)21-14-8-3-2-4-9-14)20-16-11-13-7-5-6-10-15(13)17(19)22-16/h2-12H,1H3,(H,20,22)(H,21,23).
What are the key properties of 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide?
2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide has a molecular weight of 325.80 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide is sourced from PubChem (CID 133310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).