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

C24H32N2O6 — CID 22581986

IUPACethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cc(OC)cc(OC)c2)c1C
InChIInChI=1S/C24H32N2O6/c1-6-31-24(28)22-15(2)21(16(3)25-22)14-26(13-18-8-7-9-32-18)23(27)17-10-19(29-4)12-20(11-17)30-5/h10-12,18,25H,6-9,13-14H2,1-5H3
InChIKeyFWUDODALPGRBOL-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.65
Rot. Bonds9

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

ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 22581986) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID22581986
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nameethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cc(OC)cc(OC)c2)c1C
InChIInChI=1S/C24H32N2O6/c1-6-31-24(28)22-15(2)21(16(3)25-22)14-26(13-18-8-7-9-32-18)23(27)17-10-19(29-4)12-20(11-17)30-5/h10-12,18,25H,6-9,13-14H2,1-5H3
InChIKeyFWUDODALPGRBOL-UHFFFAOYSA-N
XLogP3.65
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
ethyl 3,5-dimethyl-4-[[[(2R)-oxolan-2-yl]methyl-propanoylamino]methyl]-1H-pyrrole-2-carboxylate
CID 92502285
ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92502296
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044842
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091573
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
ethyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 22581986) is ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(CC2CCCO2)C(=O)c2cc(OC)cc(OC)c2)c1C.
What is the InChIKey of ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FWUDODALPGRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-6-31-24(28)22-15(2)21(16(3)25-22)14-26(13-18-8-7-9-32-18)23(27)17-10-19(29-4)12-20(11-17)30-5/h10-12,18,25H,6-9,13-14H2,1-5H3.
What are the key properties of ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22581986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).