7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one

C23H28N4O3 — CID 167440198

IUPAC7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2cc(CN3CCN(CCOCCO)CC3)ccc12
InChIInChI=1S/C23H28N4O3/c28-13-15-30-14-12-26-8-10-27(11-9-26)17-18-6-7-20-21(16-18)24-22(25-23(20)29)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,24,25,29)
InChIKeyLKYPJCVIGBSVNX-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.72
Rot. Bonds8

About 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one

7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one (PubChem CID 167440198) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one
PubChem CID167440198
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2)nc2cc(CN3CCN(CCOCCO)CC3)ccc12
InChIInChI=1S/C23H28N4O3/c28-13-15-30-14-12-26-8-10-27(11-9-26)17-18-6-7-20-21(16-18)24-22(25-23(20)29)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,24,25,29)
InChIKeyLKYPJCVIGBSVNX-UHFFFAOYSA-N
XLogP1.72
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one?
The IUPAC name of 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one (CID 167440198) is 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one?
The canonical SMILES for 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one is O=c1[nH]c(-c2ccccc2)nc2cc(CN3CCN(CCOCCO)CC3)ccc12.
What is the InChIKey of 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one?
The InChIKey is LKYPJCVIGBSVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-13-15-30-14-12-26-8-10-27(11-9-26)17-18-6-7-20-21(16-18)24-22(25-23(20)29)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,24,25,29).
What are the key properties of 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one?
7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one has a molecular weight of 408.50 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-2-phenyl-3H-quinazolin-4-one is sourced from PubChem (CID 167440198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).