4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

C18H20N2O6 — CID 122019842

IUPAC4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C18H20N2O6/c1-11-15(17(23)25-3)8-14(26-11)10-20(2)18(24)19-9-12-4-6-13(7-5-12)16(21)22/h4-8H,9-10H2,1-3H3,(H,19,24)(H,21,22)
InChIKeyWDNGFCIXVTVDEO-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.41
Rot. Bonds6

About 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid

4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 122019842) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID122019842
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C18H20N2O6/c1-11-15(17(23)25-3)8-14(26-11)10-20(2)18(24)19-9-12-4-6-13(7-5-12)16(21)22/h4-8H,9-10H2,1-3H3,(H,19,24)(H,21,22)
InChIKeyWDNGFCIXVTVDEO-UHFFFAOYSA-N
XLogP2.41
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 5-[[[6-(dimethylamino)-3-pyridinyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55629632
methyl 2-methyl-5-[[methyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]furan-3-carboxylate
CID 34481720
methyl 5-[[[4-(4-carbamoylphenoxy)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 56545761
methyl 5-[[[2-(difluoromethoxy)phenyl]methylcarbamoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55502317
methyl 5-[[(3-chloro-4-hydroxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31710740
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
methyl 2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78790048
methyl 2-methyl-5-[[methyl-(2,4,5-trimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484891
methyl 5-[[[2-(4-acetamidophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34483785
4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019707
methyl 2-methyl-5-[[methyl-[2-[(3-methylbenzoyl)amino]acetyl]amino]methyl]furan-3-carboxylate
CID 31712108
methyl 5-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293494

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid (CID 122019842) is 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is COC(=O)c1cc(CN(C)C(=O)NCc2ccc(C(=O)O)cc2)oc1C.
What is the InChIKey of 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is WDNGFCIXVTVDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11-15(17(23)25-3)8-14(26-11)10-20(2)18(24)19-9-12-4-6-13(7-5-12)16(21)22/h4-8H,9-10H2,1-3H3,(H,19,24)(H,21,22).
What are the key properties of 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid?
4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).