ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C23H31N3O3 — CID 20879070

IUPACethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
InChIInChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3
InChIKeyBEPDKTMMVYTHND-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 20879070) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID20879070
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
InChIInChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3
InChIKeyBEPDKTMMVYTHND-UHFFFAOYSA-N
XLogP3.26
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-1H,3H,4H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696125
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
ethyl 4-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
ethyl 4-(cyclohexylcarbamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5309771
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
ethyl 3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrole-2-carboxylate
CID 2496691
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597751
Ethyl 4-(2,3-dihydro-1H-indole-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3235591
ethyl 1-ethyl-3,5-dimethyl-4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3236017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 20879070) is ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC.
What is the InChIKey of ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is BEPDKTMMVYTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3.
What are the key properties of ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazine-1-carbonyl)-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 20879070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).