[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate

C24H25N3O4 — CID 7603625

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccc(-n4cccc4)c3)CC2)cc1
InChIInChI=1S/C24H25N3O4/c1-30-22-9-7-20(8-10-22)26-13-15-27(16-14-26)23(28)18-31-24(29)19-5-4-6-21(17-19)25-11-2-3-12-25/h2-12,17H,13-16,18H2,1H3
InChIKeyYVTKKBLUVFIUND-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.99
Rot. Bonds6

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate (PubChem CID 7603625) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
PubChem CID7603625
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cccc(-n4cccc4)c3)CC2)cc1
InChIInChI=1S/C24H25N3O4/c1-30-22-9-7-20(8-10-22)26-13-15-27(16-14-26)23(28)18-31-24(29)19-5-4-6-21(17-19)25-11-2-3-12-25/h2-12,17H,13-16,18H2,1H3
InChIKeyYVTKKBLUVFIUND-UHFFFAOYSA-N
XLogP2.99
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730088
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate (CID 7603625) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate is COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(-n4cccc4)c3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The InChIKey is YVTKKBLUVFIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-30-22-9-7-20(8-10-22)26-13-15-27(16-14-26)23(28)18-31-24(29)19-5-4-6-21(17-19)25-11-2-3-12-25/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate has a molecular weight of 419.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 7603625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).