3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione

C28H29N3O2 — CID 10003324

IUPAC3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N3O2/c32-27-24-13-7-8-14-25(24)29-28(33)31(27)20-19-30-17-15-23(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26H,15-20H2,(H,29,33)
InChIKeyISJIQGWBYGTCGY-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione

3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 10003324) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID10003324
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N3O2/c32-27-24-13-7-8-14-25(24)29-28(33)31(27)20-19-30-17-15-23(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26H,15-20H2,(H,29,33)
InChIKeyISJIQGWBYGTCGY-UHFFFAOYSA-N
XLogP4.23
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione (CID 10003324) is 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is ISJIQGWBYGTCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c32-27-24-13-7-8-14-25(24)29-28(33)31(27)20-19-30-17-15-23(16-18-30)26(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,23,26H,15-20H2,(H,29,33).
What are the key properties of 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione?
3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 439.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperidin-1-yl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10003324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).