1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide

C16H21N3O2 — CID 79380171

IUPAC1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C16H21N3O2/c1-4-19(10-16(2,3)21)15(20)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-9,21H,4,10H2,1-3H3,(H2,17,18)
InChIKeyQPDTYRJOOJMLBI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.05
Rot. Bonds4

About 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide

1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide (PubChem CID 79380171) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide
PubChem CID79380171
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C16H21N3O2/c1-4-19(10-16(2,3)21)15(20)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-9,21H,4,10H2,1-3H3,(H2,17,18)
InChIKeyQPDTYRJOOJMLBI-UHFFFAOYSA-N
XLogP2.05
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
CID 62160551
6-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
CID 79386284
1-amino-N-methyl-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 62156475
1-amino-N-propan-2-yl-N-propylisoquinoline-3-carboxamide
CID 62156479
1-amino-N-(2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 55043674
1-amino-N-methyl-N-pyridin-2-ylisoquinoline-3-carboxamide
CID 62151478
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-naphthalen-1-ylurea
CID 79378172
1-amino-N-(2-hydroxy-3-methoxypropyl)-N-methylisoquinoline-3-carboxamide
CID 62185684
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
N-ethyl-N-(2-hydroxy-2-methylpropyl)-1-methylindazole-3-carboxamide
CID 103120277
1-amino-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 62156009
4-amino-N-(2-hydroxy-2-methylpropyl)-N-methylquinoline-2-carboxamide
CID 79385801

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide (CID 79380171) is 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide is CCN(CC(C)(C)O)C(=O)c1cc2ccccc2c(N)n1.
What is the InChIKey of 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide?
The InChIKey is QPDTYRJOOJMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-19(10-16(2,3)21)15(20)13-9-11-7-5-6-8-12(11)14(17)18-13/h5-9,21H,4,10H2,1-3H3,(H2,17,18).
What are the key properties of 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide?
1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 79380171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).