N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide

C27H30N2O3 — CID 16889197

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-31-25-12-9-21(17-26(25)32-2)18-27(30)28-15-13-20-7-10-24(11-8-20)29-16-14-22-5-3-4-6-23(22)19-29/h3-12,17H,13-16,18-19H2,1-2H3,(H,28,30)
InChIKeySZNAXXWEQLRFIX-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.17
Rot. Bonds8

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16889197) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID16889197
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-31-25-12-9-21(17-26(25)32-2)18-27(30)28-15-13-20-7-10-24(11-8-20)29-16-14-22-5-3-4-6-23(22)19-29/h3-12,17H,13-16,18-19H2,1-2H3,(H,28,30)
InChIKeySZNAXXWEQLRFIX-UHFFFAOYSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
CID 16889165
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16891265
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16889197) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc1OC.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is SZNAXXWEQLRFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-25-12-9-21(17-26(25)32-2)18-27(30)28-15-13-20-7-10-24(11-8-20)29-16-14-22-5-3-4-6-23(22)19-29/h3-12,17H,13-16,18-19H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 430.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16889197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).