4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid

C21H29N3O2 — CID 42779292

IUPAC4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCCN1CCN(c2c(C)c(C(=O)O)n(Cc3ccccc3C)c2C)CC1
InChIInChI=1S/C21H29N3O2/c1-5-22-10-12-23(13-11-22)19-16(3)20(21(25)26)24(17(19)4)14-18-9-7-6-8-15(18)2/h6-9H,5,10-14H2,1-4H3,(H,25,26)
InChIKeyOQJBGGCYGVVRHM-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.30
Rot. Bonds5

About 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid

4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 42779292) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID42779292
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCCN1CCN(c2c(C)c(C(=O)O)n(Cc3ccccc3C)c2C)CC1
InChIInChI=1S/C21H29N3O2/c1-5-22-10-12-23(13-11-22)19-16(3)20(21(25)26)24(17(19)4)14-18-9-7-6-8-15(18)2/h6-9H,5,10-14H2,1-4H3,(H,25,26)
InChIKeyOQJBGGCYGVVRHM-UHFFFAOYSA-N
XLogP3.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 46134442
1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 42789817
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42810341
3-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 109017626
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063905
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
4-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
CID 109208557
2-[[2-(4-ethylpiperazin-1-yl)-4-methylbenzimidazol-1-yl]methyl]phenol
CID 21450301
8-ethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947439

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid (CID 42779292) is 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid is CCN1CCN(c2c(C)c(C(=O)O)n(Cc3ccccc3C)c2C)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is OQJBGGCYGVVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-22-10-12-23(13-11-22)19-16(3)20(21(25)26)24(17(19)4)14-18-9-7-6-8-15(18)2/h6-9H,5,10-14H2,1-4H3,(H,25,26).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid?
4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 42779292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).