2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride

C20H27Cl2N3O — CID 119851308

IUPAC2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O.2ClH/c21-19(17-8-2-1-3-9-17)20(24)22-12-6-13-23-14-11-16-7-4-5-10-18(16)15-23;;/h1-5,7-10,19H,6,11-15,21H2,(H,22,24);2*1H
InChIKeyAFWBCJSYIQSHGC-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.09
Rot. Bonds6

About 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride

2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride (PubChem CID 119851308) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
PubChem CID119851308
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCCCN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H25N3O.2ClH/c21-19(17-8-2-1-3-9-17)20(24)22-12-6-13-23-14-11-16-7-4-5-10-18(16)15-23;;/h1-5,7-10,19H,6,11-15,21H2,(H,22,24);2*1H
InChIKeyAFWBCJSYIQSHGC-UHFFFAOYSA-N
XLogP3.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119850097
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111536531
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
2-amino-N-(2-morpholin-4-ylethyl)-2-phenylacetamide;dihydrochloride
CID 119827759
2-amino-2-phenyl-N-(2-thiomorpholin-4-ylethyl)acetamide;dihydrochloride
CID 119853604
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669700
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
2-amino-2-phenyl-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 103813654

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride (CID 119851308) is 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride is Cl.Cl.NC(C(=O)NCCCN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride?
The InChIKey is AFWBCJSYIQSHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c21-19(17-8-2-1-3-9-17)20(24)22-12-6-13-23-14-11-16-7-4-5-10-18(16)15-23;;/h1-5,7-10,19H,6,11-15,21H2,(H,22,24);2*1H.
What are the key properties of 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride?
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride is sourced from PubChem (CID 119851308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).