2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide

C25H29ClN2O3 — CID 138998227

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C25H29ClN2O3/c1-18(29)28-13-10-19-6-2-3-7-20(19)23(28)16-24(30)27-17-25(11-14-31-15-12-25)21-8-4-5-9-22(21)26/h2-9,23H,10-17H2,1H3,(H,27,30)
InChIKeyBXWYWRMMYMLDRX-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.04
Rot. Bonds5

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide (PubChem CID 138998227) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide
PubChem CID138998227
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NCC1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C25H29ClN2O3/c1-18(29)28-13-10-19-6-2-3-7-20(19)23(28)16-24(30)27-17-25(11-14-31-15-12-25)21-8-4-5-9-22(21)26/h2-9,23H,10-17H2,1H3,(H,27,30)
InChIKeyBXWYWRMMYMLDRX-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide
CID 139002121
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 55428258
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55519086
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55414000
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
3-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]butanamide;hydrochloride
CID 119777768
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 134049097
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 97311343
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119777736

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide (CID 138998227) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)NCC1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide?
The InChIKey is BXWYWRMMYMLDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-18(29)28-13-10-19-6-2-3-7-20(19)23(28)16-24(30)27-17-25(11-14-31-15-12-25)21-8-4-5-9-22(21)26/h2-9,23H,10-17H2,1H3,(H,27,30).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide has a molecular weight of 440.97 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 138998227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).