2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C25H30N2O3 — CID 16943550

IUPAC2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)20-7-10-22(11-8-20)30-16-23(28)26-21-9-6-17-12-13-27(15-19(17)14-21)24(29)18-4-5-18/h6-11,14,18H,4-5,12-13,15-16H2,1-3H3,(H,26,28)
InChIKeyFXXSTCXGZZKBQN-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.30
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 16943550) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID16943550
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C25H30N2O3/c1-25(2,3)20-7-10-22(11-8-20)30-16-23(28)26-21-9-6-17-12-13-27(15-19(17)14-21)24(29)18-4-5-18/h6-11,14,18H,4-5,12-13,15-16H2,1-3H3,(H,26,28)
InChIKeyFXXSTCXGZZKBQN-UHFFFAOYSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide with MolForge

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Related Compounds

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-yloxybenzamide
CID 16943470
N-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 112978184
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 16943689
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-phenoxyacetamide
CID 7586187

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 16943550) is 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is FXXSTCXGZZKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)20-7-10-22(11-8-20)30-16-23(28)26-21-9-6-17-12-13-27(15-19(17)14-21)24(29)18-4-5-18/h6-11,14,18H,4-5,12-13,15-16H2,1-3H3,(H,26,28).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 16943550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).