N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C20H23ClN2O — CID 118940302

IUPACN-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(Cl)ccc3C2)cc1
InChIInChI=1S/C20H23ClN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyOUEYTBBGIGCUMS-AWEZNQCLSA-N
MW342.87 g/mol
LogP4.10
Rot. Bonds4

About N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940302) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940302
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC NameN-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(Cl)ccc3C2)cc1
InChIInChI=1S/C20H23ClN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyOUEYTBBGIGCUMS-AWEZNQCLSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940302) is N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(Cl)ccc3C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is OUEYTBBGIGCUMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-14(22-15(2)24)17-5-3-16(4-6-17)12-23-10-9-18-11-20(21)8-7-19(18)13-23/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 342.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).