N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide

C25H34N2O5 — CID 16737767

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCO)CC2
InChIInChI=1S/C25H34N2O5/c1-18-6-7-22(32-13-12-28)21(14-18)25(29)26-9-4-5-10-27-11-8-19-15-23(30-2)24(31-3)16-20(19)17-27/h6-7,14-16,28H,4-5,8-13,17H2,1-3H3,(H,26,29)
InChIKeyMWRIBVIDLTUMJN-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.95
Rot. Bonds11

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide (PubChem CID 16737767) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
PubChem CID16737767
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCO)CC2
InChIInChI=1S/C25H34N2O5/c1-18-6-7-22(32-13-12-28)21(14-18)25(29)26-9-4-5-10-27-11-8-19-15-23(30-2)24(31-3)16-20(19)17-27/h6-7,14-16,28H,4-5,8-13,17H2,1-3H3,(H,26,29)
InChIKeyMWRIBVIDLTUMJN-UHFFFAOYSA-N
XLogP2.95
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide
CID 16737928
[3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-4-(2-fluoroethoxy)phenyl](211At)astatine-211
CID 140876390
5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide
CID 16737193
N-[4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-hydroxy-5-methylbenzamide
CID 70956397
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide
CID 58444227
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
CID 140876394
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109031290
5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide
CID 53326540
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-iodo-2,3-dimethoxybenzamide
CID 25184874
[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
CID 140876397

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide (CID 16737767) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCO)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide?
The InChIKey is MWRIBVIDLTUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-18-6-7-22(32-13-12-28)21(14-18)25(29)26-9-4-5-10-27-11-8-19-15-23(30-2)24(31-3)16-20(19)17-27/h6-7,14-16,28H,4-5,8-13,17H2,1-3H3,(H,26,29).
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide is sourced from PubChem (CID 16737767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).