2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

C21H21ClN4O3 — CID 135775925

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H21ClN4O3/c22-15-5-7-16(8-6-15)29-14-20(27)26-11-9-25(10-12-26)13-19-23-18-4-2-1-3-17(18)21(28)24-19/h1-8H,9-14H2,(H,23,24,28)
InChIKeyUBDYFHTZCXPAFE-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.30
Rot. Bonds5

About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135775925) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135775925
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H21ClN4O3/c22-15-5-7-16(8-6-15)29-14-20(27)26-11-9-25(10-12-26)13-19-23-18-4-2-1-3-17(18)21(28)24-19/h1-8H,9-14H2,(H,23,24,28)
InChIKeyUBDYFHTZCXPAFE-UHFFFAOYSA-N
XLogP2.30
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135956158
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135775925) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is UBDYFHTZCXPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-15-5-7-16(8-6-15)29-14-20(27)26-11-9-25(10-12-26)13-19-23-18-4-2-1-3-17(18)21(28)24-19/h1-8H,9-14H2,(H,23,24,28).
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 412.88 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135775925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).