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

C23H26N2O4 — CID 22581978

IUPACethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Cc2ccccc2)c1C
InChIInChI=1S/C23H26N2O4/c1-4-28-23(27)22-16(2)20(17(3)24-22)15-25(14-19-11-8-12-29-19)21(26)13-18-9-6-5-7-10-18/h5-12,24H,4,13-15H2,1-3H3
InChIKeyATNQQTFXPXVXBD-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.17
Rot. Bonds8

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

ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 22581978) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID22581978
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Cc2ccccc2)c1C
InChIInChI=1S/C23H26N2O4/c1-4-28-23(27)22-16(2)20(17(3)24-22)15-25(14-19-11-8-12-29-19)21(26)13-18-9-6-5-7-10-18/h5-12,24H,4,13-15H2,1-3H3
InChIKeyATNQQTFXPXVXBD-UHFFFAOYSA-N
XLogP4.17
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46359313
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671101
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091802
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 5-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78798734
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091641
ethyl 4-[(2R)-2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 22581978) is ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Cc2ccccc2)c1C.
What is the InChIKey of ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ATNQQTFXPXVXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-28-23(27)22-16(2)20(17(3)24-22)15-25(14-19-11-8-12-29-19)21(26)13-18-9-6-5-7-10-18/h5-12,24H,4,13-15H2,1-3H3.
What are the key properties of ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22581978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).