2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide

C24H31N3O3 — CID 55451019

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1C(CNC(=O)CC1c2ccccc2CCN1C(C)=O)N(C)C
InChIInChI=1S/C24H31N3O3/c1-17(28)27-14-13-18-9-5-6-10-19(18)21(27)15-24(29)25-16-22(26(2)3)20-11-7-8-12-23(20)30-4/h5-12,21-22H,13-16H2,1-4H3,(H,25,29)
InChIKeyDVKBABNMTYRIBC-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.95
Rot. Bonds7

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 55451019) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID55451019
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1C(CNC(=O)CC1c2ccccc2CCN1C(C)=O)N(C)C
InChIInChI=1S/C24H31N3O3/c1-17(28)27-14-13-18-9-5-6-10-19(18)21(27)15-24(29)25-16-22(26(2)3)20-11-7-8-12-23(20)30-4/h5-12,21-22H,13-16H2,1-4H3,(H,25,29)
InChIKeyDVKBABNMTYRIBC-UHFFFAOYSA-N
XLogP2.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide (CID 55451019) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1C(CNC(=O)CC1c2ccccc2CCN1C(C)=O)N(C)C.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is DVKBABNMTYRIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(28)27-14-13-18-9-5-6-10-19(18)21(27)15-24(29)25-16-22(26(2)3)20-11-7-8-12-23(20)30-4/h5-12,21-22H,13-16H2,1-4H3,(H,25,29).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55451019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).