1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide

C16H21N3O2 — CID 62160551

IUPAC1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C16H21N3O2/c1-2-3-8-19(9-10-20)16(21)14-11-12-6-4-5-7-13(12)15(17)18-14/h4-7,11,20H,2-3,8-10H2,1H3,(H2,17,18)
InChIKeyDWEIURCZEZBJNU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.05
Rot. Bonds6

About 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide

1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide (PubChem CID 62160551) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
PubChem CID62160551
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1cc2ccccc2c(N)n1
InChIInChI=1S/C16H21N3O2/c1-2-3-8-19(9-10-20)16(21)14-11-12-6-4-5-7-13(12)15(17)18-14/h4-7,11,20H,2-3,8-10H2,1H3,(H2,17,18)
InChIKeyDWEIURCZEZBJNU-UHFFFAOYSA-N
XLogP2.05
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-ethyl-N-(2-hydroxy-2-methylpropyl)isoquinoline-3-carboxamide
CID 79380171
N-(2-hydroxyethyl)-1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62174192
1-amino-N-propan-2-yl-N-propylisoquinoline-3-carboxamide
CID 62156479
N-butyl-1-chloro-N-ethylisoquinoline-3-carboxamide
CID 43343375
4-amino-N-butyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 62160207
1-amino-N-methyl-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 62156475
1-amino-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 62156009
N-butyl-1-hydrazinyl-N-methylisoquinoline-3-carboxamide
CID 62234848
N-(2-aminoethyl)-N-butylisoquinoline-1-carboxamide
CID 63753520
1-amino-N-(2-hydroxy-3-methoxypropyl)-N-methylisoquinoline-3-carboxamide
CID 62185684
3-amino-N-butyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 104741624
4-amino-N-butyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 61107667

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide (CID 62160551) is 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide is CCCCN(CCO)C(=O)c1cc2ccccc2c(N)n1.
What is the InChIKey of 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
The InChIKey is DWEIURCZEZBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-8-19(9-10-20)16(21)14-11-12-6-4-5-7-13(12)15(17)18-14/h4-7,11,20H,2-3,8-10H2,1H3,(H2,17,18).
What are the key properties of 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-butyl-N-(2-hydroxyethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 62160551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).