methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C19H22N2O6 — CID 55785707

IUPACmethyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)c1C(=O)OC
InChIInChI=1S/C19H22N2O6/c1-4-13-16(19(23)24-3)11(2)17(21-13)18(22)20-7-8-25-12-5-6-14-15(9-12)27-10-26-14/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,20,22)
InChIKeyOKOLPEBSPXZVIQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.21
Rot. Bonds7

About methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55785707) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55785707
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)c1C(=O)OC
InChIInChI=1S/C19H22N2O6/c1-4-13-16(19(23)24-3)11(2)17(21-13)18(22)20-7-8-25-12-5-6-14-15(9-12)27-10-26-14/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,20,22)
InChIKeyOKOLPEBSPXZVIQ-UHFFFAOYSA-N
XLogP2.21
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 25387525
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
CID 30350377
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 55785707) is methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NCCOc2ccc3c(c2)OCO3)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is OKOLPEBSPXZVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-4-13-16(19(23)24-3)11(2)17(21-13)18(22)20-7-8-25-12-5-6-14-15(9-12)27-10-26-14/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55785707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).