2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

C24H28N2O3 — CID 55917693

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C24H28N2O3/c1-4-14-25(17-19-9-11-21(29-3)12-10-19)24(28)16-23-22-8-6-5-7-20(22)13-15-26(23)18(2)27/h4-12,23H,1,13-17H2,2-3H3
InChIKeyDDHUWYRCZGKZKG-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.75
Rot. Bonds7

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 55917693) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
PubChem CID55917693
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C24H28N2O3/c1-4-14-25(17-19-9-11-21(29-3)12-10-19)24(28)16-23-22-8-6-5-7-20(22)13-15-26(23)18(2)27/h4-12,23H,1,13-17H2,2-3H3
InChIKeyDDHUWYRCZGKZKG-UHFFFAOYSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide (CID 55917693) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(OC)cc1)C(=O)CC1c2ccccc2CCN1C(C)=O.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is DDHUWYRCZGKZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-14-25(17-19-9-11-21(29-3)12-10-19)24(28)16-23-22-8-6-5-7-20(22)13-15-26(23)18(2)27/h4-12,23H,1,13-17H2,2-3H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 392.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55917693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).