3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

C23H30N2OS — CID 26398634

IUPAC3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCSCCCN1CCc2ccc(NC(=O)CCc3ccc(C)cc3)cc2C1
InChIInChI=1S/C23H30N2OS/c1-18-4-6-19(7-5-18)8-11-23(26)24-22-10-9-20-12-14-25(13-3-15-27-2)17-21(20)16-22/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3,(H,24,26)
InChIKeyKOLWVSQGTKGJMU-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.68
Rot. Bonds8

About 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide

3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (PubChem CID 26398634) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
PubChem CID26398634
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
SMILESCSCCCN1CCc2ccc(NC(=O)CCc3ccc(C)cc3)cc2C1
InChIInChI=1S/C23H30N2OS/c1-18-4-6-19(7-5-18)8-11-23(26)24-22-10-9-20-12-14-25(13-3-15-27-2)17-21(20)16-22/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3,(H,24,26)
InChIKeyKOLWVSQGTKGJMU-UHFFFAOYSA-N
XLogP4.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42292030
3-(4-methylphenyl)-N-[2-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42592111
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-methylphenyl)propanamide
CID 110778944
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110303450
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)propanamide
CID 110303774
N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-methylphenyl)propanamide
CID 110303798
N-(1-methyl-6-oxo-3-pyridinyl)-3-(4-methylphenyl)propanamide
CID 110725063

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide (CID 26398634) is 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is CSCCCN1CCc2ccc(NC(=O)CCc3ccc(C)cc3)cc2C1.
What is the InChIKey of 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
The InChIKey is KOLWVSQGTKGJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-18-4-6-19(7-5-18)8-11-23(26)24-22-10-9-20-12-14-25(13-3-15-27-2)17-21(20)16-22/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide?
3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide has a molecular weight of 382.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[2-(3-methylsulfanylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide is sourced from PubChem (CID 26398634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).