N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide

C27H30N2O4 — CID 16889165

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O4/c1-31-24-16-22(17-25(32-2)26(24)33-3)27(30)28-14-12-19-8-10-23(11-9-19)29-15-13-20-6-4-5-7-21(20)18-29/h4-11,16-17H,12-15,18H2,1-3H3,(H,28,30)
InChIKeyDJJMTFPSCKMMFV-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.25
Rot. Bonds8

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 16889165) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID16889165
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O4/c1-31-24-16-22(17-25(32-2)26(24)33-3)27(30)28-14-12-19-8-10-23(11-9-19)29-15-13-20-6-4-5-7-21(20)18-29/h4-11,16-17H,12-15,18H2,1-3H3,(H,28,30)
InChIKeyDJJMTFPSCKMMFV-UHFFFAOYSA-N
XLogP4.25
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
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-methoxyphenyl)methyl]oxamide
CID 16891265
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109192060
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(4-methylphenyl)oxamide
CID 16891219
N-[2-(2-hydroxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110605237
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620473
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109307986
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16889210
4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154181600

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide (CID 16889165) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCc2ccc(N3CCc4ccccc4C3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DJJMTFPSCKMMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-31-24-16-22(17-25(32-2)26(24)33-3)27(30)28-14-12-19-8-10-23(11-9-19)29-15-13-20-6-4-5-7-21(20)18-29/h4-11,16-17H,12-15,18H2,1-3H3,(H,28,30).
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16889165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).