1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone

C26H34N2O2 — CID 118721373

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
InChIKeyVMAAYDDUTWTYFJ-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.53
Rot. Bonds7

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone (PubChem CID 118721373) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
PubChem CID118721373
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
SMILESCOc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3
InChIKeyVMAAYDDUTWTYFJ-UHFFFAOYSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone with MolForge

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Related Compounds

CP 96345
CID 104943
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine
CID 14986135
1-(2-(2-Methoxyphenyl)-1-phenylethyl)piperazine
CID 44414722
4-Cyclohexyl-1-[N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-aminoethyl]piperidine
CID 44598190
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44596973
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44596974
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44597073
(3R)-7-hydroxy-N-[(2S,3S)-1-[(3R,4R)-4-(3-methoxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44597189
(2R,3R)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]quinuclidin-3-amine
CID 490428
(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24822954
(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-7-methoxy-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44596975
2-(4-cyclohexylpiperazin-1-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51003046

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone (CID 118721373) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone is COc1ccccc1CCNCC(=O)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
The InChIKey is VMAAYDDUTWTYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-30-24-14-8-6-10-21(24)15-17-27-19-25(29)28-18-16-20-9-5-7-13-23(20)26(28)22-11-3-2-4-12-22/h5-10,13-14,22,26-27H,2-4,11-12,15-19H2,1H3.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone has a molecular weight of 406.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 118721373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).