N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide

C20H27ClN2O2 — CID 67537276

IUPACN-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2
InChIInChI=1S/C20H27ClN2O2/c1-14(24)22-13-15-7-8-16-9-10-23(19(25)12-21)20(18(16)11-15)17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,22,24)
InChIKeyJKUMPOBIXUZDDS-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.57
Rot. Bonds4

About N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide

N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide (PubChem CID 67537276) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide
PubChem CID67537276
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC NameN-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2
InChIInChI=1S/C20H27ClN2O2/c1-14(24)22-13-15-7-8-16-9-10-23(19(25)12-21)20(18(16)11-15)17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,22,24)
InChIKeyJKUMPOBIXUZDDS-UHFFFAOYSA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1-cyclohexyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]acetamide
CID 59396483
2-chloro-1-(7-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396503
2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67538427
2-chloro-1-[1-cyclohexyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396587
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxycyclohexyl]methylamino]ethanone
CID 70923031
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119161
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-2-hydroxycyclooctyl]methylamino]ethanone
CID 59396251
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986
1-(1-cyclohexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-nitrosopropyl]amino]ethanone
CID 89104162
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396467

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide?
The IUPAC name of N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide (CID 67537276) is N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide is CC(=O)NCc1ccc2c(c1)C(C1CCCCC1)N(C(=O)CCl)CC2.
What is the InChIKey of N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide?
The InChIKey is JKUMPOBIXUZDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-14(24)22-13-15-7-8-16-9-10-23(19(25)12-21)20(18(16)11-15)17-5-3-2-4-6-17/h7-8,11,17,20H,2-6,9-10,12-13H2,1H3,(H,22,24).
What are the key properties of N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide?
N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide has a molecular weight of 362.90 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloroacetyl)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-7-yl]methyl]acetamide is sourced from PubChem (CID 67537276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).