benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H28N2O2 — CID 559665

IUPACbenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H28N2O2/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17/h7-11,21H,5-6,12-14H2,1-4H3
InChIKeyGHPIIYLSOXBGLF-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.87
Rot. Bonds8

About benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 559665) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID559665
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namebenzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H28N2O2/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17/h7-11,21H,5-6,12-14H2,1-4H3
InChIKeyGHPIIYLSOXBGLF-UHFFFAOYSA-N
XLogP3.87
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 559665) is benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GHPIIYLSOXBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17/h7-11,21H,5-6,12-14H2,1-4H3.
What are the key properties of benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 559665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).