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

C22H29N3O4 — CID 8691563

IUPACmethyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccccc1N1CCN(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1
InChIInChI=1S/C22H29N3O4/c1-5-29-19-9-7-6-8-17(19)25-12-10-24(11-13-25)14-18(26)21-15(2)20(16(3)23-21)22(27)28-4/h6-9,23H,5,10-14H2,1-4H3
InChIKeyJCMIUUGDAKUVPG-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.82
Rot. Bonds7

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

methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8691563) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8691563
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccccc1N1CCN(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1
InChIInChI=1S/C22H29N3O4/c1-5-29-19-9-7-6-8-17(19)25-12-10-24(11-13-25)14-18(26)21-15(2)20(16(3)23-21)22(27)28-4/h6-9,23H,5,10-14H2,1-4H3
InChIKeyJCMIUUGDAKUVPG-UHFFFAOYSA-N
XLogP2.82
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527
ethyl 3,5-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 18135317
methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
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
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199587

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8691563) is methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOc1ccccc1N1CCN(CC(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1.
What is the InChIKey of methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JCMIUUGDAKUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-29-19-9-7-6-8-17(19)25-12-10-24(11-13-25)14-18(26)21-15(2)20(16(3)23-21)22(27)28-4/h6-9,23H,5,10-14H2,1-4H3.
What are the key properties of methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8691563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).