N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

C20H22Cl2N2O — CID 118940141

IUPACN-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C20H22Cl2N2O/c1-13(23-14(2)25)16-5-3-15(4-6-16)11-24-10-9-18-17(12-24)7-8-19(21)20(18)22/h3-8,13H,9-12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyQYMSVMBINUNHIC-ZDUSSCGKSA-N
MW377.32 g/mol
LogP4.75
Rot. Bonds4

About N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (PubChem CID 118940141) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
PubChem CID118940141
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.32 g/mol
Exact Mass376.11
IUPAC NameN-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C20H22Cl2N2O/c1-13(23-14(2)25)16-5-3-15(4-6-16)11-24-10-9-18-17(12-24)7-8-19(21)20(18)22/h3-8,13H,9-12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyQYMSVMBINUNHIC-ZDUSSCGKSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-2-o-tolyl-acetamide
CID 44399407
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-acetamide
CID 44399552
1-[(2-Chlorophenyl)methyl]-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
CID 60165265
3,4-dichloro-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 137541784
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541786
N-(1-benzylpiperidin-4-yl)-2-(3,4-dichlorophenyl)acetamide
CID 10762119
N-[1-(3,4-Dichloro-benzyl)-piperidin-4-yl]-2-phenyl-acetamide
CID 11143323
N-(cyclopropylmethyl)-1-[(3,4-dichlorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 44528934
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
N-tert-Butyl-4-((4-chlorophenyl)(2,3-dichlorophenyl)-methyl)piperazine-1-carboxamide
CID 44560203
N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
3-[4-[2-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025774

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide (CID 118940141) is N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(Cl)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
The InChIKey is QYMSVMBINUNHIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c1-13(23-14(2)25)16-5-3-15(4-6-16)11-24-10-9-18-17(12-24)7-8-19(21)20(18)22/h3-8,13H,9-12H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide has a molecular weight of 377.32 g/mol, XLogP of 4.75, 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-[(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 118940141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).