3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

C14H14N2O4 — CID 62523742

IUPAC3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H14N2O4/c1-9-5-6-12(20-9)8-15-14(19)16-11-4-2-3-10(7-11)13(17)18/h2-7H,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMPOMUHQGCSBDPV-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.61
Rot. Bonds4

About 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid

3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62523742) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID62523742
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(CNC(=O)Nc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H14N2O4/c1-9-5-6-12(20-9)8-15-14(19)16-11-4-2-3-10(7-11)13(17)18/h2-7H,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMPOMUHQGCSBDPV-UHFFFAOYSA-N
XLogP2.61
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
1-[(5-methylfuran-2-yl)methyl]-3-naphthalen-2-ylurea
CID 74228702
2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 115296876
3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
1-(3-chlorophenyl)-3-[2-(5-methylfuran-2-yl)ethyl]urea
CID 38285214

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid (CID 62523742) is 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(CNC(=O)Nc2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is MPOMUHQGCSBDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-5-6-12(20-9)8-15-14(19)16-11-4-2-3-10(7-11)13(17)18/h2-7H,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid?
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62523742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).