3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione

C22H24ClN3O2 — CID 10023740

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(Cl)ccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-18-6-7-19-20(14-18)24-22(28)26(21(19)27)13-10-16-8-11-25(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2,(H,24,28)
InChIKeyLPMLUKYEDMRFFG-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.65
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione

3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione (PubChem CID 10023740) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione
PubChem CID10023740
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(Cl)ccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-18-6-7-19-20(14-18)24-22(28)26(21(19)27)13-10-16-8-11-25(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2,(H,24,28)
InChIKeyLPMLUKYEDMRFFG-UHFFFAOYSA-N
XLogP3.65
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

Ketanserin
CID 3822
2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
2-(3-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 3117363
Pencycuron-ketone
CID 139595074
7-Chloro-3-hydroxyquinazoline-2,4-dione
CID 44315786
Mls002702065
CID 300570
3-(3-chlorophenyl)quinazoline-2,4(1H,3H)-dione
CID 659914
3-(4-chlorobenzyl)-N-(3-(4-methylpiperidin-1-yl)propyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 6616154
3-(3,4-Dichlorophenyl)quinazoline-2,4(1H,3H)-dione
CID 478827
Cloperidone Hydrochloride
CID 10674

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione (CID 10023740) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(Cl)ccc2c(=O)n1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione?
The InChIKey is LPMLUKYEDMRFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-18-6-7-19-20(14-18)24-22(28)26(21(19)27)13-10-16-8-11-25(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2,(H,24,28).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione has a molecular weight of 397.91 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10023740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).