N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C22H27ClN2O3 — CID 8992890

IUPACN-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccc(C)cc1Cl)CC2
InChIInChI=1S/C22H27ClN2O3/c1-4-27-20-11-16-8-9-25(13-17(16)12-21(20)28-5-2)14-22(26)24-19-7-6-15(3)10-18(19)23/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,24,26)
InChIKeyXQKIOGRNCZFAFF-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.44
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 8992890) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID8992890
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccc(C)cc1Cl)CC2
InChIInChI=1S/C22H27ClN2O3/c1-4-27-20-11-16-8-9-25(13-17(16)12-21(20)28-5-2)14-22(26)24-19-7-6-15(3)10-18(19)23/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,24,26)
InChIKeyXQKIOGRNCZFAFF-UHFFFAOYSA-N
XLogP4.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8993006
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8993313
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992948
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
methyl 2-[(1S)-2-[(2-chloro-4-methylphenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711221
2-(2-bromo-4,5-diethoxyphenyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 31013760
N-(2-chloro-4-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688693
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758284
N-(2-chloro-4-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720949
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8993209

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 8992890) is N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)Nc1ccc(C)cc1Cl)CC2.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is XQKIOGRNCZFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-27-20-11-16-8-9-25(13-17(16)12-21(20)28-5-2)14-22(26)24-19-7-6-15(3)10-18(19)23/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 402.92 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 8992890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).