[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate

C28H29N3O5 — CID 58462415

IUPAC[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C28H29N3O5/c1-21(32)36-26-9-5-8-23(18-26)28(34)29-19-27(33)31-16-14-30(15-17-31)24-10-12-25(13-11-24)35-20-22-6-3-2-4-7-22/h2-13,18H,14-17,19-20H2,1H3,(H,29,34)
InChIKeyWVGOPOJEPDLOEZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.27
Rot. Bonds8

About [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate

[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate (PubChem CID 58462415) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
PubChem CID58462415
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C28H29N3O5/c1-21(32)36-26-9-5-8-23(18-26)28(34)29-19-27(33)31-16-14-30(15-17-31)24-10-12-25(13-11-24)35-20-22-6-3-2-4-7-22/h2-13,18H,14-17,19-20H2,1H3,(H,29,34)
InChIKeyWVGOPOJEPDLOEZ-UHFFFAOYSA-N
XLogP3.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
CID 66886796
N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 143955756
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 58462380
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 160910536
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
N-benzyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 25354438
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978

Frequently Asked Questions

What is the IUPAC name of [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate (CID 58462415) is [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)c1.
What is the InChIKey of [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?
The InChIKey is WVGOPOJEPDLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-21(32)36-26-9-5-8-23(18-26)28(34)29-19-27(33)31-16-14-30(15-17-31)24-10-12-25(13-11-24)35-20-22-6-3-2-4-7-22/h2-13,18H,14-17,19-20H2,1H3,(H,29,34).
What are the key properties of [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate?
[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate has a molecular weight of 487.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 58462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).