ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

C22H29N3O3 — CID 18135317

IUPACethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ccccc3C)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)21-16(3)20(17(4)23-21)19(26)14-24-10-12-25(13-11-24)18-9-7-6-8-15(18)2/h6-9,23H,5,10-14H2,1-4H3
InChIKeyZOGKIHKMFQXXMO-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 18135317) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID18135317
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ccccc3C)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)21-16(3)20(17(4)23-21)19(26)14-24-10-12-25(13-11-24)18-9-7-6-8-15(18)2/h6-9,23H,5,10-14H2,1-4H3
InChIKeyZOGKIHKMFQXXMO-UHFFFAOYSA-N
XLogP3.12
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 86892430
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
ethyl 4-[2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 33208780
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
ethyl 3,5-dimethyl-4-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 33202481
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 56525683
1-(4-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 51363182
ethyl 3,5-dimethyl-4-(2-methyl-2,3-dihydroindole-1-carbonyl)-1H-pyrrole-2-carboxylate
CID 43953848
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate (CID 18135317) is ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(c3ccccc3C)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZOGKIHKMFQXXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-28-22(27)21-16(3)20(17(4)23-21)19(26)14-24-10-12-25(13-11-24)18-9-7-6-8-15(18)2/h6-9,23H,5,10-14H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18135317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).