2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide

C29H34N4O2 — CID 130272888

IUPAC2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CNc1cccc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C29H34N4O2/c1-31(2)18-19-32(21-23-10-5-3-6-11-23)28(34)20-30-27-15-9-14-25-22-33(17-16-26(25)27)29(35)24-12-7-4-8-13-24/h3-15,30H,16-22H2,1-2H3
InChIKeyCLEIKVYOLDDMKE-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.89
Rot. Bonds9

About 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide

2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 130272888) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID130272888
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CNc1cccc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C29H34N4O2/c1-31(2)18-19-32(21-23-10-5-3-6-11-23)28(34)20-30-27-15-9-14-25-22-33(17-16-26(25)27)29(35)24-12-7-4-8-13-24/h3-15,30H,16-22H2,1-2H3
InChIKeyCLEIKVYOLDDMKE-UHFFFAOYSA-N
XLogP3.89
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide (CID 130272888) is 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCN(Cc1ccccc1)C(=O)CNc1cccc2c1CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is CLEIKVYOLDDMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-31(2)18-19-32(21-23-10-5-3-6-11-23)28(34)20-30-27-15-9-14-25-22-33(17-16-26(25)27)29(35)24-12-7-4-8-13-24/h3-15,30H,16-22H2,1-2H3.
What are the key properties of 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide?
2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 470.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 130272888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).