4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid

C17H20N2O5 — CID 122004789

IUPAC4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESCOCC(NC(=O)NCc1ccc(C(=O)O)cc1)c1ccc(C)o1
InChIInChI=1S/C17H20N2O5/c1-11-3-8-15(24-11)14(10-23-2)19-17(22)18-9-12-4-6-13(7-5-12)16(20)21/h3-8,14H,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyPWSVSJAVBJEQBR-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.47
Rot. Bonds7

About 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid

4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122004789) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid
PubChem CID122004789
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESCOCC(NC(=O)NCc1ccc(C(=O)O)cc1)c1ccc(C)o1
InChIInChI=1S/C17H20N2O5/c1-11-3-8-15(24-11)14(10-23-2)19-17(22)18-9-12-4-6-13(7-5-12)16(20)21/h3-8,14H,9-10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyPWSVSJAVBJEQBR-UHFFFAOYSA-N
XLogP2.47
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid
CID 120552756
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]urea
CID 124844778
1-[2-(4-cyanophenoxy)ethyl]-3-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]urea
CID 166220168
2-hydroxy-N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-2-phenylacetamide
CID 111562734
4-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673694
5-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]sulfamoyl]furan-3-carboxylic acid
CID 154743279
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
CID 108880613
[2-methoxy-1-(5-methylfuran-2-yl)ethyl]hydrazine
CID 105321671
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid (CID 122004789) is 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid is COCC(NC(=O)NCc1ccc(C(=O)O)cc1)c1ccc(C)o1.
What is the InChIKey of 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is PWSVSJAVBJEQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-3-8-15(24-11)14(10-23-2)19-17(22)18-9-12-4-6-13(7-5-12)16(20)21/h3-8,14H,9-10H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid?
4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122004789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).