2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide

C18H25ClN2O — CID 11940864

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN2O/c19-17-7-3-4-14(10-17)11-20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,11-13H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyLOUGKNADNPECQE-HZPDHXFCSA-N
MW320.86 g/mol
LogP3.47
Rot. Bonds4

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 11940864) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID11940864
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN2O/c19-17-7-3-4-14(10-17)11-20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,11-13H2,(H,20,22)/t15-,16-/m1/s1
InChIKeyLOUGKNADNPECQE-HZPDHXFCSA-N
XLogP3.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide with MolForge

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Related Compounds

1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
N-[(3-chlorophenyl)methyl]-2-[2-(4-chlorophenyl)morpholin-4-yl]acetamide
CID 55827928
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 138029793
N-(5-chloro-2-hydroxyphenyl)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 60511834
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121740
N-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550206
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 111334072
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 63482998

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 11940864) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(CN1CC[C@H]2CCCC[C@@H]2C1)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is LOUGKNADNPECQE-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-17-7-3-4-14(10-17)11-20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,11-13H2,(H,20,22)/t15-,16-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 320.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 11940864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).