N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide

C36H38N4O2 — CID 16722372

IUPACN-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(CCN(C)C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N4O2/c1-5-32(34-37-31-22-13-12-21-30(31)35(41)40(34)29-20-14-15-26(2)25-29)39(24-23-38(3)4)36(42)33(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-22,25,32-33H,5,23-24H2,1-4H3
InChIKeySHKHIEUHSASXOD-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.37
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide

N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide (PubChem CID 16722372) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide
PubChem CID16722372
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(CCN(C)C)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38N4O2/c1-5-32(34-37-31-22-13-12-21-30(31)35(41)40(34)29-20-14-15-26(2)25-29)39(24-23-38(3)4)36(42)33(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-22,25,32-33H,5,23-24H2,1-4H3
InChIKeySHKHIEUHSASXOD-UHFFFAOYSA-N
XLogP6.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide (CID 16722372) is N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide is CCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(CCN(C)C)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide?
The InChIKey is SHKHIEUHSASXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-5-32(34-37-31-22-13-12-21-30(31)35(41)40(34)29-20-14-15-26(2)25-29)39(24-23-38(3)4)36(42)33(27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-22,25,32-33H,5,23-24H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide?
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide has a molecular weight of 558.73 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-2,2-diphenylacetamide is sourced from PubChem (CID 16722372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).