3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione

C29H31N3O3 — CID 22449877

IUPAC3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O3/c33-28-25-14-7-8-15-26(25)30-29(34)32(28)19-9-18-31-20-16-24(17-21-31)35-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21H2,(H,30,34)
InChIKeyKEOGVNDBPUEVQI-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.35
Rot. Bonds8

About 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione

3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione (PubChem CID 22449877) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
PubChem CID22449877
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H31N3O3/c33-28-25-14-7-8-15-26(25)30-29(34)32(28)19-9-18-31-20-16-24(17-21-31)35-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21H2,(H,30,34)
InChIKeyKEOGVNDBPUEVQI-UHFFFAOYSA-N
XLogP4.35
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione (CID 22449877) is 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1CCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione?
The InChIKey is KEOGVNDBPUEVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-28-25-14-7-8-15-26(25)30-29(34)32(28)19-9-18-31-20-16-24(17-21-31)35-27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,27H,9,16-21H2,(H,30,34).
What are the key properties of 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione?
3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione has a molecular weight of 469.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 22449877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).