ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H26ClN3O3 — CID 3235949

IUPACethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n1C
InChIInChI=1S/C21H26ClN3O3/c1-5-28-21(27)19-14(2)18(15(3)23(19)4)20(26)25-11-9-24(10-12-25)17-8-6-7-16(22)13-17/h6-8,13H,5,9-12H2,1-4H3
InChIKeyBMZNVZUGGNGAON-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 3235949) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID3235949
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nameethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n1C
InChIInChI=1S/C21H26ClN3O3/c1-5-28-21(27)19-14(2)18(15(3)23(19)4)20(26)25-11-9-24(10-12-25)17-8-6-7-16(22)13-17/h6-8,13H,5,9-12H2,1-4H3
InChIKeyBMZNVZUGGNGAON-UHFFFAOYSA-N
XLogP3.43
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 3235949) is ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)n1C.
What is the InChIKey of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is BMZNVZUGGNGAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-28-21(27)19-14(2)18(15(3)23(19)4)20(26)25-11-9-24(10-12-25)17-8-6-7-16(22)13-17/h6-8,13H,5,9-12H2,1-4H3.
What are the key properties of ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 3235949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).