3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one

C28H36N4O3 — CID 42722333

IUPAC3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)CC1C
InChIInChI=1S/C28H36N4O3/c1-5-7-12-26(33)31-18-17-30(19-20(31)3)21(4)27-29-25-11-9-8-10-24(25)28(34)32(27)22-13-15-23(16-14-22)35-6-2/h8-11,13-16,20-21H,5-7,12,17-19H2,1-4H3
InChIKeyACTPNSMFZOSJBR-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.57
Rot. Bonds8

About 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one

3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one (PubChem CID 42722333) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
PubChem CID42722333
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)CC1C
InChIInChI=1S/C28H36N4O3/c1-5-7-12-26(33)31-18-17-30(19-20(31)3)21(4)27-29-25-11-9-8-10-24(25)28(34)32(27)22-13-15-23(16-14-22)35-6-2/h8-11,13-16,20-21H,5-7,12,17-19H2,1-4H3
InChIKeyACTPNSMFZOSJBR-UHFFFAOYSA-N
XLogP4.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one with MolForge

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Related Compounds

2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
2-[1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4642570
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42716002
3-(2,4-dimethylphenyl)-2-[1-(3-methyl-4-propanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722292
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
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42721655
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylcyclopentanecarboxamide
CID 42721516
3-(2-methoxyphenyl)-2-[1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 4286688

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one (CID 42722333) is 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one is CCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)CC1C.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The InChIKey is ACTPNSMFZOSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-5-7-12-26(33)31-18-17-30(19-20(31)3)21(4)27-29-25-11-9-8-10-24(25)28(34)32(27)22-13-15-23(16-14-22)35-6-2/h8-11,13-16,20-21H,5-7,12,17-19H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one has a molecular weight of 476.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 42722333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).