[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

C25H30N4O5 — CID 55471576

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
InChIInChI=1S/C25H30N4O5/c1-3-28-21-6-4-5-7-22(21)29(25(28)32)13-12-24(31)34-18-23(30)27-16-14-26(15-17-27)19-8-10-20(33-2)11-9-19/h4-11H,3,12-18H2,1-2H3
InChIKeyWBMDTVRZVIXNMO-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.11
Rot. Bonds8

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (PubChem CID 55471576) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
PubChem CID55471576
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
SMILESCCn1c(=O)n(CCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21
InChIInChI=1S/C25H30N4O5/c1-3-28-21-6-4-5-7-22(21)29(25(28)32)13-12-24(31)34-18-23(30)27-16-14-26(15-17-27)19-8-10-20(33-2)11-9-19/h4-11H,3,12-18H2,1-2H3
InChIKeyWBMDTVRZVIXNMO-UHFFFAOYSA-N
XLogP2.11
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 18089247
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate
CID 55473443
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
3-(4-ethylpiperazin-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109017688
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
CID 7990386
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
CID 25296484

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate (CID 55471576) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is CCn1c(=O)n(CCC(=O)OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c2ccccc21.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
The InChIKey is WBMDTVRZVIXNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-3-28-21-6-4-5-7-22(21)29(25(28)32)13-12-24(31)34-18-23(30)27-16-14-26(15-17-27)19-8-10-20(33-2)11-9-19/h4-11H,3,12-18H2,1-2H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate has a molecular weight of 466.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 55471576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).