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

C27H30N2O6 — CID 53091701

IUPACethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C27H30N2O6/c1-5-32-21-10-8-20(9-11-21)26(30)29(14-19-7-12-23-24(13-19)35-16-34-23)15-22-17(3)25(28-18(22)4)27(31)33-6-2/h7-13,28H,5-6,14-16H2,1-4H3
InChIKeyRMZFKRRNCUKDGQ-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.78
Rot. Bonds9

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

ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091701) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091701
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nameethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C27H30N2O6/c1-5-32-21-10-8-20(9-11-21)26(30)29(14-19-7-12-23-24(13-19)35-16-34-23)15-22-17(3)25(28-18(22)4)27(31)33-6-2/h7-13,28H,5-6,14-16H2,1-4H3
InChIKeyRMZFKRRNCUKDGQ-UHFFFAOYSA-N
XLogP4.78
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
ethyl 5-[[1,3-benzodioxol-5-ylmethyl-(4-methylbenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931620
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931618
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459218
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091701) is ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc(OCC)cc2)c1C.
What is the InChIKey of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RMZFKRRNCUKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-32-21-10-8-20(9-11-21)26(30)29(14-19-7-12-23-24(13-19)35-16-34-23)15-22-17(3)25(28-18(22)4)27(31)33-6-2/h7-13,28H,5-6,14-16H2,1-4H3.
What are the key properties of ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).