[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate

C18H21N3O3 — CID 2526458

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3/c1-19-9-5-8-16(19)18(23)24-14-17(22)21-12-10-20(11-13-21)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3
InChIKeyNUMGBVYKGXCMRP-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.53
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2526458) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2526458
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3/c1-19-9-5-8-16(19)18(23)24-14-17(22)21-12-10-20(11-13-21)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3
InChIKeyNUMGBVYKGXCMRP-UHFFFAOYSA-N
XLogP1.53
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886539
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylindole-3-carboxylate
CID 40703975
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoxaline-2-carboxylate
CID 23915883
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
CID 30656430
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate (CID 2526458) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NUMGBVYKGXCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-19-9-5-8-16(19)18(23)24-14-17(22)21-12-10-20(11-13-21)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2526458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).