ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

C24H30N2O5 — CID 42671271

IUPACethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C24H30N2O5/c1-5-30-24(29)22-16(3)21(17(4)25-22)20(27)14-26(13-19-7-6-12-31-19)23(28)18-10-8-15(2)9-11-18/h8-11,19,25H,5-7,12-14H2,1-4H3
InChIKeyIMBUVJDPYYRAPA-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.62
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42671271) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42671271
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C24H30N2O5/c1-5-30-24(29)22-16(3)21(17(4)25-22)20(27)14-26(13-19-7-6-12-31-19)23(28)18-10-8-15(2)9-11-18/h8-11,19,25H,5-7,12-14H2,1-4H3
InChIKeyIMBUVJDPYYRAPA-UHFFFAOYSA-N
XLogP3.62
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93140374
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599982
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
ethyl 4-[2-[(4-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672420
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
ethyl 3,5-dimethyl-4-[[[(2R)-oxolan-2-yl]methyl-propanoylamino]methyl]-1H-pyrrole-2-carboxylate
CID 92502285
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581986
ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92502296

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42671271) is ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(CC2CCCO2)C(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IMBUVJDPYYRAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-5-30-24(29)22-16(3)21(17(4)25-22)20(27)14-26(13-19-7-6-12-31-19)23(28)18-10-8-15(2)9-11-18/h8-11,19,25H,5-7,12-14H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.62, 8 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-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42671271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).