1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide

C16H21N3O2 — CID 106771455

IUPAC1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
SMILESCCCCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h4-7,11H,2-3,8-10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyWSSBWTZEOXQKMH-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.36
Rot. Bonds7

About 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide

1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide (PubChem CID 106771455) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
PubChem CID106771455
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
SMILESCCCCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h4-7,11H,2-3,8-10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyWSSBWTZEOXQKMH-UHFFFAOYSA-N
XLogP2.36
TPSA77.24 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 ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
2-amino-5-bromo-N-(2-butoxyethyl)pyridine-4-carboxamide
CID 114193926
4-amino-N-(2-butoxyethyl)quinoline-2-carboxamide
CID 63375414
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide (CID 106771455) is 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide is CCCCOCCNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide?
The InChIKey is WSSBWTZEOXQKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-9-21-10-8-18-16(20)14-11-19-15(17)13-7-5-4-6-12(13)14/h4-7,11H,2-3,8-10H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide?
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106771455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).