3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide

C15H21N3O2 — CID 119769498

IUPAC3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
SMILESCC(N)CC(=O)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H21N3O2/c1-11(16)8-14(19)17-9-15(20)18-7-6-12-4-2-3-5-13(12)10-18/h2-5,11H,6-10,16H2,1H3,(H,17,19)
InChIKeyQLKHCEWDVCCYJR-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.42
Rot. Bonds4

About 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide (PubChem CID 119769498) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
PubChem CID119769498
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
SMILESCC(N)CC(=O)NCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H21N3O2/c1-11(16)8-14(19)17-9-15(20)18-7-6-12-4-2-3-5-13(12)10-18/h2-5,11H,6-10,16H2,1H3,(H,17,19)
InChIKeyQLKHCEWDVCCYJR-UHFFFAOYSA-N
XLogP0.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide 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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111537805
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111162860
2-amino-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 55049954
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110922752
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385205
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119764976

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide?
The IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide (CID 119769498) is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide is CC(N)CC(=O)NCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide?
The InChIKey is QLKHCEWDVCCYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(16)8-14(19)17-9-15(20)18-7-6-12-4-2-3-5-13(12)10-18/h2-5,11H,6-10,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide?
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide has a molecular weight of 275.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 119769498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).