ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate

C18H21NO5 — CID 646669

IUPACethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1
InChIInChI=1S/C18H21NO5/c1-3-22-18(21)12-8-13(23-10-12)9-19-17(20)16-11(2)24-15-7-5-4-6-14(15)16/h8,10H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyXDBMFFNABCIPBP-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.17
Rot. Bonds5

About ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate

ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate (PubChem CID 646669) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
PubChem CID646669
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1
InChIInChI=1S/C18H21NO5/c1-3-22-18(21)12-8-13(23-10-12)9-19-17(20)16-11(2)24-15-7-5-4-6-14(15)16/h8,10H,3-7,9H2,1-2H3,(H,19,20)
InChIKeyXDBMFFNABCIPBP-UHFFFAOYSA-N
XLogP3.17
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

N-[(furan-2-yl)methyl]-2-methylfuran-3-carboxamide
CID 845080
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2362895
N-(2-furylmethyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2738408
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
5-Methyl-4-{[(2-methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid ethyl ester
CID 655311
N-(furan-2-ylmethyl)-3,8-dimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 5309455
5-({[(2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)-3-furoic acid
CID 674054
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551639
Ethyl 5-tert-butyl-2-({[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)furan-3-carboxylate
CID 1154664
2-[[[(4-Methoxyphenyl)-oxomethyl]amino]methyl]-5-phenyl-3-furancarboxylic acid
CID 1254675
5-tert-Butyl-2-[[(2,5-dimethyl-furan-3-carbonyl)-amino]-methyl]-furan-3-carboxylic acid
CID 607227
N-(furan-2-ylmethyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2920648

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate (CID 646669) is ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate is CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1.
What is the InChIKey of ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The InChIKey is XDBMFFNABCIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-22-18(21)12-8-13(23-10-12)9-19-17(20)16-11(2)24-15-7-5-4-6-14(15)16/h8,10H,3-7,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 646669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).