3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C24H28N4O3 — CID 44587037

IUPAC3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C24H28N4O3/c29-23(18-28-21-10-4-5-11-22(21)31-24(28)30)27-15-14-26(19-8-2-1-3-9-19)17-20(27)16-25-12-6-7-13-25/h1-5,8-11,20H,6-7,12-18H2
InChIKeyKZHRZTVHTLFULO-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.41
Rot. Bonds5

About 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 44587037) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID44587037
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)CC1CN1CCCC1
InChIInChI=1S/C24H28N4O3/c29-23(18-28-21-10-4-5-11-22(21)31-24(28)30)27-15-14-26(19-8-2-1-3-9-19)17-20(27)16-25-12-6-7-13-25/h1-5,8-11,20H,6-7,12-18H2
InChIKeyKZHRZTVHTLFULO-UHFFFAOYSA-N
XLogP2.41
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2088423
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 70723414
3-[2-oxo-2-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95862581
3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
CID 95985359
3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 155497432
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38449520
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
N'-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]cyclopentanecarbohydrazide
CID 75511657

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 44587037) is 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccccc2)CC1CN1CCCC1.
What is the InChIKey of 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is KZHRZTVHTLFULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-23(18-28-21-10-4-5-11-22(21)31-24(28)30)27-15-14-26(19-8-2-1-3-9-19)17-20(27)16-25-12-6-7-13-25/h1-5,8-11,20H,6-7,12-18H2.
What are the key properties of 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 420.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 44587037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).