ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate

C23H31N3O4 — CID 20879074

IUPACethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c(C)n1CC
InChIInChI=1S/C23H31N3O4/c1-6-26-17(4)20(16(3)21(26)23(28)30-7-2)22(27)25-14-12-24(13-15-25)18-10-8-9-11-19(18)29-5/h8-11H,6-7,12-15H2,1-5H3
InChIKeyQQAMEKFTUDRRAD-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.27
Rot. Bonds6

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

ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 20879074) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID20879074
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c(C)n1CC
InChIInChI=1S/C23H31N3O4/c1-6-26-17(4)20(16(3)21(26)23(28)30-7-2)22(27)25-14-12-24(13-15-25)18-10-8-9-11-19(18)29-5/h8-11H,6-7,12-15H2,1-5H3
InChIKeyQQAMEKFTUDRRAD-UHFFFAOYSA-N
XLogP3.27
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-methoxyphenyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 42153662
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2741374
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 126828908
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097878

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate (CID 20879074) is ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCN(c3ccccc3OC)CC2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is QQAMEKFTUDRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-26-17(4)20(16(3)21(26)23(28)30-7-2)22(27)25-14-12-24(13-15-25)18-10-8-9-11-19(18)29-5/h8-11H,6-7,12-15H2,1-5H3.
What are the key properties of ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 20879074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).