[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C23H28N5O3+ — CID 135600131

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-26(15-21-24-20-6-4-3-5-19(20)23(30)25-21)16-22(29)28-13-11-27(12-14-28)17-7-9-18(31-2)10-8-17/h3-10H,11-16H2,1-2H3,(H,24,25,30)/p+1
InChIKeyMKJALFONUFPNAG-UHFFFAOYSA-O
MW422.51 g/mol
LogP0.30
Rot. Bonds6

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135600131) has the molecular formula C23H28N5O3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135600131
Molecular FormulaC23H28N5O3+
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH+](C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H27N5O3/c1-26(15-21-24-20-6-4-3-5-19(20)23(30)25-21)16-22(29)28-13-11-27(12-14-28)17-7-9-18(31-2)10-8-17/h3-10H,11-16H2,1-2H3,(H,24,25,30)/p+1
InChIKeyMKJALFONUFPNAG-UHFFFAOYSA-O
XLogP0.30
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135625120
(4-fluorophenyl)methyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593037
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8592107
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474431
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 8969458
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]-3H-quinazolin-4-one
CID 137271068
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135600131) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is COc1ccc(N2CCN(C(=O)C[NH+](C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is MKJALFONUFPNAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O3/c1-26(15-21-24-20-6-4-3-5-19(20)23(30)25-21)16-22(29)28-13-11-27(12-14-28)17-7-9-18(31-2)10-8-17/h3-10H,11-16H2,1-2H3,(H,24,25,30)/p+1.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 422.51 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135600131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).