2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide

C20H31N3O4 — CID 8993209

IUPAC2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NC(=O)NCC(C)C)CC2
InChIInChI=1S/C20H31N3O4/c1-5-26-17-9-15-7-8-23(12-16(15)10-18(17)27-6-2)13-19(24)22-20(25)21-11-14(3)4/h9-10,14H,5-8,11-13H2,1-4H3,(H2,21,22,24,25)
InChIKeyUKTIIWPAKFZXBQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.32
Rot. Bonds8

About 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide

2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 8993209) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID8993209
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NC(=O)NCC(C)C)CC2
InChIInChI=1S/C20H31N3O4/c1-5-26-17-9-15-7-8-23(12-16(15)10-18(17)27-6-2)13-19(24)22-20(25)21-11-14(3)4/h9-10,14H,5-8,11-13H2,1-4H3,(H2,21,22,24,25)
InChIKeyUKTIIWPAKFZXBQ-UHFFFAOYSA-N
XLogP2.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8993313
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992948
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993348
N-(cyclopentylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760393
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8993006
N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992890
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992902
2-(2,3-dihydroindol-1-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8704309
(2R)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpropanamide
CID 8993354

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide (CID 8993209) is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)NC(=O)NCC(C)C)CC2.
What is the InChIKey of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is UKTIIWPAKFZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-26-17-9-15-7-8-23(12-16(15)10-18(17)27-6-2)13-19(24)22-20(25)21-11-14(3)4/h9-10,14H,5-8,11-13H2,1-4H3,(H2,21,22,24,25).
What are the key properties of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide?
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 377.49 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 8993209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).