N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide

C14H14ClN3O2 — CID 106765961

IUPACN-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H14ClN3O2/c1-9(19)16-6-7-17-14(20)12-8-18-13(15)11-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyDZTROKHCTHOTMN-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.75
Rot. Bonds4

About N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide (PubChem CID 106765961) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
PubChem CID106765961
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C14H14ClN3O2/c1-9(19)16-6-7-17-14(20)12-8-18-13(15)11-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyDZTROKHCTHOTMN-UHFFFAOYSA-N
XLogP1.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide (CID 106765961) is N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide is CC(=O)NCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide?
The InChIKey is DZTROKHCTHOTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9(19)16-6-7-17-14(20)12-8-18-13(15)11-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide?
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide has a molecular weight of 291.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide is sourced from PubChem (CID 106765961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).