4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one

C19H27N3O3 — CID 71607828

IUPAC4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1ONC(/C=C/c2ccccc2)N1CC(O)CN1CCCCCC1
InChIInChI=1S/C19H27N3O3/c23-17(14-21-12-6-1-2-7-13-21)15-22-18(20-25-19(22)24)11-10-16-8-4-3-5-9-16/h3-5,8-11,17-18,20,23H,1-2,6-7,12-15H2/b11-10+
InChIKeyRISDHHVUYJELOE-ZHACJKMWSA-N
MW345.44 g/mol
LogP2.22
Rot. Bonds6

About 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one

4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 71607828) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one
PubChem CID71607828
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1ONC(/C=C/c2ccccc2)N1CC(O)CN1CCCCCC1
InChIInChI=1S/C19H27N3O3/c23-17(14-21-12-6-1-2-7-13-21)15-22-18(20-25-19(22)24)11-10-16-8-4-3-5-9-16/h3-5,8-11,17-18,20,23H,1-2,6-7,12-15H2/b11-10+
InChIKeyRISDHHVUYJELOE-ZHACJKMWSA-N
XLogP2.22
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one with MolForge

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Related Compounds

1-(4-phenylpiperidin-1-yl)-3-piperidin-1-ylpropan-2-ol
CID 3030548
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
2-(2-phenylethenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 91174309
5-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]-1H-pyridin-2-one
CID 72883625
7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
CID 75608963
4-phenyl-1-piperidin-1-ylbutan-2-ol
CID 57323966
2-[1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]acetic acid
CID 118726280
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
4-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]piperazine-1-carbaldehyde
CID 3246248
(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 86613732
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
CID 18372384
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one (CID 71607828) is 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one is O=C1ONC(/C=C/c2ccccc2)N1CC(O)CN1CCCCCC1.
What is the InChIKey of 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is RISDHHVUYJELOE-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-17(14-21-12-6-1-2-7-13-21)15-22-18(20-25-19(22)24)11-10-16-8-4-3-5-9-16/h3-5,8-11,17-18,20,23H,1-2,6-7,12-15H2/b11-10+.
What are the key properties of 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one?
4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 345.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-yl)-2-hydroxypropyl]-3-[(E)-2-phenylethenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 71607828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).