ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate

C22H29N3O3 — CID 5308280

IUPACethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)20-16(2)21(18-9-7-6-8-10-18)25(17(20)3)15-19(26)24-13-11-23(4)12-14-24/h6-10H,5,11-15H2,1-4H3
InChIKeyZBHQNMUWLNMXKI-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate

ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 5308280) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
PubChem CID5308280
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)20-16(2)21(18-9-7-6-8-10-18)25(17(20)3)15-19(26)24-13-11-23(4)12-14-24/h6-10H,5,11-15H2,1-4H3
InChIKeyZBHQNMUWLNMXKI-UHFFFAOYSA-N
XLogP2.72
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (CID 5308280) is ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is ZBHQNMUWLNMXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-28-22(27)20-16(2)21(18-9-7-6-8-10-18)25(17(20)3)15-19(26)24-13-11-23(4)12-14-24/h6-10H,5,11-15H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5308280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).