2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C37H38N4O3 — CID 4642570

IUPAC2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C37H38N4O3/c1-4-44-31-21-19-30(20-22-31)41-35(38-33-18-12-11-17-32(33)36(41)42)27(3)39-23-24-40(26(2)25-39)37(43)34(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-22,26-27,34H,4,23-25H2,1-3H3
InChIKeyFHQFFHCLSWCTFK-UHFFFAOYSA-N
MW586.74 g/mol
LogP6.21
Rot. Bonds8

About 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 4642570) has the molecular formula C37H38N4O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID4642570
Molecular FormulaC37H38N4O3
Molecular Weight586.74 g/mol
Exact Mass586.29
IUPAC Name2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(C(C)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C37H38N4O3/c1-4-44-31-21-19-30(20-22-31)41-35(38-33-18-12-11-17-32(33)36(41)42)27(3)39-23-24-40(26(2)25-39)37(43)34(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-22,26-27,34H,4,23-25H2,1-3H3
InChIKeyFHQFFHCLSWCTFK-UHFFFAOYSA-N
XLogP6.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
CID 3550129
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-[1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 11634556
4-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42715631
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 42721528
3-(4-bromophenyl)-2-[1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42719950
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42721505

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 4642570) is 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(C(C)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)C(C)C3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is FHQFFHCLSWCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O3/c1-4-44-31-21-19-30(20-22-31)41-35(38-33-18-12-11-17-32(33)36(41)42)27(3)39-23-24-40(26(2)25-39)37(43)34(28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-22,26-27,34H,4,23-25H2,1-3H3.
What are the key properties of 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 586.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4642570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).