N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide

C16H17ClN2O2 — CID 106832077

IUPACN-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
SMILESC=CCCOCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h2,4-7,11H,1,3,8-10H2,(H,18,20)
InChIKeyUAPPGHHIQFGKPB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.21
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide

N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide (PubChem CID 106832077) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
PubChem CID106832077
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
SMILESC=CCCOCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h2,4-7,11H,1,3,8-10H2,(H,18,20)
InChIKeyUAPPGHHIQFGKPB-UHFFFAOYSA-N
XLogP3.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
N-(2-but-3-enoxyethyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 114183453
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
3-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391815
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-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
6-(2-but-3-enoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 106406232

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide (CID 106832077) is N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide is C=CCCOCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide?
The InChIKey is UAPPGHHIQFGKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h2,4-7,11H,1,3,8-10H2,(H,18,20).
What are the key properties of N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide?
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide is sourced from PubChem (CID 106832077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).