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

C21H29Cl2N3O — CID 119850097

IUPAC3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCCN1CCc2ccccc2C1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16(20(22)18-8-3-2-4-9-18)21(25)23-12-14-24-13-11-17-7-5-6-10-19(17)15-24;;/h2-10,16,20H,11-15,22H2,1H3,(H,23,25);2*1H
InChIKeyYAELUKRYOYXWFL-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.34
Rot. Bonds6

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

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride (PubChem CID 119850097) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
PubChem CID119850097
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride
SMILESCC(C(=O)NCCN1CCc2ccccc2C1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-16(20(22)18-8-3-2-4-9-18)21(25)23-12-14-24-13-11-17-7-5-6-10-19(17)15-24;;/h2-10,16,20H,11-15,22H2,1H3,(H,23,25);2*1H
InChIKeyYAELUKRYOYXWFL-UHFFFAOYSA-N
XLogP3.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
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CID 111536531
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylacetamide;dihydrochloride
CID 119851308
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
3-amino-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 119868894
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
CID 119784082
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-phenylmethoxypropanamide
CID 47028899
3-amino-2-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
CID 119902468
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride (CID 119850097) is 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride is CC(C(=O)NCCN1CCc2ccccc2C1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
The InChIKey is YAELUKRYOYXWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-16(20(22)18-8-3-2-4-9-18)21(25)23-12-14-24-13-11-17-7-5-6-10-19(17)15-24;;/h2-10,16,20H,11-15,22H2,1H3,(H,23,25);2*1H.
What are the key properties of 3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride?
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 3.34, 6 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)ethyl]-2-methyl-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).