[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C22H28N2O5 — CID 24817865

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1
InChIInChI=1S/C22H28N2O5/c1-15-12-19(16(2)24(15)13-17-6-5-11-28-17)21(26)14-29-22(27)18-7-3-4-8-20(18)23-9-10-25/h3-4,7-8,12,17,23,25H,5-6,9-11,13-14H2,1-2H3
InChIKeyWTCOHTFSBHSESI-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.73
Rot. Bonds9

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 24817865) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID24817865
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1
InChIInChI=1S/C22H28N2O5/c1-15-12-19(16(2)24(15)13-17-6-5-11-28-17)21(26)14-29-22(27)18-7-3-4-8-20(18)23-9-10-25/h3-4,7-8,12,17,23,25H,5-6,9-11,13-14H2,1-2H3
InChIKeyWTCOHTFSBHSESI-UHFFFAOYSA-N
XLogP2.73
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 2468954
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2534587
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2539968
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2544555
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2553149
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 24817865) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2NCCO)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is WTCOHTFSBHSESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15-12-19(16(2)24(15)13-17-6-5-11-28-17)21(26)14-29-22(27)18-7-3-4-8-20(18)23-9-10-25/h3-4,7-8,12,17,23,25H,5-6,9-11,13-14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 400.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 24817865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).