1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide

C16H21N3O2 — CID 106770431

IUPAC1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
SMILESCCNc1ncc(C(=O)NCCCOC)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-3-17-15-13-8-5-4-7-12(13)14(11-19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyBHPQKCUVBNCZRN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.43
Rot. Bonds7

About 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide

1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide (PubChem CID 106770431) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
PubChem CID106770431
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
SMILESCCNc1ncc(C(=O)NCCCOC)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-3-17-15-13-8-5-4-7-12(13)14(11-19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyBHPQKCUVBNCZRN-UHFFFAOYSA-N
XLogP2.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
CID 106770928
1-(ethylamino)-N-(2-methoxypropyl)isoquinoline-4-carboxamide
CID 106773177
1-(ethylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770073
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479
1-(ethylamino)-N-(2-methylbutan-2-yl)isoquinoline-4-carboxamide
CID 106770044
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174450
2-(ethylamino)-3-fluoro-N-(4-methoxybutyl)pyridine-4-carboxamide
CID 105385379
2-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 55047330

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide (CID 106770431) is 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide is CCNc1ncc(C(=O)NCCCOC)c2ccccc12.
What is the InChIKey of 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide?
The InChIKey is BHPQKCUVBNCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-17-15-13-8-5-4-7-12(13)14(11-19-15)16(20)18-9-6-10-21-2/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide?
1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106770431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).