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

C14H17N3O2 — CID 106769712

IUPAC1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
SMILESCCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-2-19-8-7-16-14(18)12-9-17-13(15)11-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyUCMRMXKOJPPKPT-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.58
Rot. Bonds5

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

1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide (PubChem CID 106769712) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
PubChem CID106769712
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
SMILESCCOCCNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-2-19-8-7-16-14(18)12-9-17-13(15)11-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyUCMRMXKOJPPKPT-UHFFFAOYSA-N
XLogP1.58
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.58
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-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455
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
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
4-amino-N-(3-ethoxypropyl)-2-phenylpyrimidine-5-carboxamide
CID 83567067
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784
1-(ethylamino)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770082
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide (CID 106769712) is 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide is CCOCCNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide?
The InChIKey is UCMRMXKOJPPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-19-8-7-16-14(18)12-9-17-13(15)11-6-4-3-5-10(11)12/h3-6,9H,2,7-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide?
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106769712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).