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

C22H31Cl2N3O — CID 119850402

IUPAC2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
SMILESCCC(CNC(=O)C(N)Cc1ccccc1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-2-20(25-13-12-18-10-6-7-11-19(18)16-25)15-24-22(26)21(23)14-17-8-4-3-5-9-17;;/h3-11,20-21H,2,12-16,23H2,1H3,(H,24,26);2*1H
InChIKeyHQQKWKZGHUZOSB-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.35
Rot. Bonds7

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

2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119850402) has the molecular formula C22H31Cl2N3O and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119850402
Molecular FormulaC22H31Cl2N3O
Molecular Weight424.42 g/mol
Exact Mass423.18
IUPAC Name2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride
SMILESCCC(CNC(=O)C(N)Cc1ccccc1)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-2-20(25-13-12-18-10-6-7-11-19(18)16-25)15-24-22(26)21(23)14-17-8-4-3-5-9-17;;/h3-11,20-21H,2,12-16,23H2,1H3,(H,24,26);2*1H
InChIKeyHQQKWKZGHUZOSB-UHFFFAOYSA-N
XLogP3.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride 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

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119856325
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
2-amino-N-(2-methylbutyl)-3-phenylpropanamide
CID 55108121
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride (CID 119850402) is 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride is CCC(CNC(=O)C(N)Cc1ccccc1)N1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is HQQKWKZGHUZOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.2ClH/c1-2-20(25-13-12-18-10-6-7-11-19(18)16-25)15-24-22(26)21(23)14-17-8-4-3-5-9-17;;/h3-11,20-21H,2,12-16,23H2,1H3,(H,24,26);2*1H.
What are the key properties of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride?
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 424.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119850402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).