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

C14H16ClN3O — CID 133383027

IUPAC2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C14H16ClN3O/c1-2-7-16-13(19)9-17-12-8-10-5-3-4-6-11(10)14(15)18-12/h3-6,8H,2,7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyAIHJZBQYVRSYLG-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.83
Rot. Bonds5

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

2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide (PubChem CID 133383027) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
PubChem CID133383027
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
SMILESCCCNC(=O)CNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C14H16ClN3O/c1-2-7-16-13(19)9-17-12-8-10-5-3-4-6-11(10)14(15)18-12/h3-6,8H,2,7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyAIHJZBQYVRSYLG-UHFFFAOYSA-N
XLogP2.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.83
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

1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
2-[[6-(ethylamino)-2-pyridinyl]amino]-N-propylacetamide
CID 80787440
1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
CID 133391738
2-(naphthalen-2-ylamino)-N-propylacetamide
CID 43400801
2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propylacetamide
CID 114562271
N-propyl-2-[(3,5,6-trichloro-2-pyridinyl)amino]acetamide
CID 102750399
N-propyl-2-[[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80942500
1-amino-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 62156009
2-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]-N-propylacetamide
CID 80905733
N-propyl-2-[(6-propylpyrimidin-4-yl)amino]acetamide
CID 61240529
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 60505668
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230

Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide?
The IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide (CID 133383027) is 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide.
What is the SMILES notation for 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide?
The canonical SMILES for 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide is CCCNC(=O)CNc1cc2ccccc2c(Cl)n1.
What is the InChIKey of 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide?
The InChIKey is AIHJZBQYVRSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-7-16-13(19)9-17-12-8-10-5-3-4-6-11(10)14(15)18-12/h3-6,8H,2,7,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide?
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide has a molecular weight of 277.75 g/mol, XLogP of 2.83, 5 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-propylacetamide is sourced from PubChem (CID 133383027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).