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

C23H27N3O5 — CID 53091802

IUPACethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C23H27N3O5/c1-5-30-22(27)21-15(2)20(16(3)24-21)14-26(13-19-10-7-11-31-19)23(28)25-17-8-6-9-18(12-17)29-4/h6-12,24H,5,13-14H2,1-4H3,(H,25,28)
InChIKeyXTBQVJQUWAOQTB-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.64
Rot. Bonds8

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

ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091802) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091802
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C23H27N3O5/c1-5-30-22(27)21-15(2)20(16(3)24-21)14-26(13-19-10-7-11-31-19)23(28)25-17-8-6-9-18(12-17)29-4/h6-12,24H,5,13-14H2,1-4H3,(H,25,28)
InChIKeyXTBQVJQUWAOQTB-UHFFFAOYSA-N
XLogP4.64
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091787
ethyl 4-[(2S)-2-[furan-2-ylmethyl-(3-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141817
ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46359313
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
N-benzyl-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4189347
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
N-benzyl-2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 1058435
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091802) is ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)Nc2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XTBQVJQUWAOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-5-30-22(27)21-15(2)20(16(3)24-21)14-26(13-19-10-7-11-31-19)23(28)25-17-8-6-9-18(12-17)29-4/h6-12,24H,5,13-14H2,1-4H3,(H,25,28).
What are the key properties of ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).