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

C21H22N4O3 — CID 135429215

IUPAC2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-16-8-6-15(7-9-16)21(27)25-12-10-24(11-13-25)14-19-22-18-5-3-2-4-17(18)20(26)23-19/h2-9H,10-14H2,1H3,(H,22,23,26)
InChIKeyAKNIVKYDSBMCRF-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.89
Rot. Bonds4

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

2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135429215) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135429215
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-16-8-6-15(7-9-16)21(27)25-12-10-24(11-13-25)14-19-22-18-5-3-2-4-17(18)20(26)23-19/h2-9H,10-14H2,1H3,(H,22,23,26)
InChIKeyAKNIVKYDSBMCRF-UHFFFAOYSA-N
XLogP1.89
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135892404
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891490
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925
2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135956158
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
CID 71780628
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135429215) is 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is COc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is AKNIVKYDSBMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-16-8-6-15(7-9-16)21(27)25-12-10-24(11-13-25)14-19-22-18-5-3-2-4-17(18)20(26)23-19/h2-9H,10-14H2,1H3,(H,22,23,26).
What are the key properties of 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 378.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135429215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).