3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid

C15H16N2O4 — CID 61422425

IUPAC3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccoc1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-17(9-12-5-6-21-10-12)15(20)16-8-11-3-2-4-13(7-11)14(18)19/h2-7,10H,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyNGISJVZAVPULTJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.32
Rot. Bonds5

About 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid

3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61422425) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61422425
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccoc1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-17(9-12-5-6-21-10-12)15(20)16-8-11-3-2-4-13(7-11)14(18)19/h2-7,10H,8-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyNGISJVZAVPULTJ-UHFFFAOYSA-N
XLogP2.32
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
3-[ethyl(furan-3-ylmethyl)carbamoyl]benzoic acid
CID 75482711
1-(furan-3-ylmethyl)-3-hydroxy-1-methylurea
CID 54330793
(2S)-3-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107838816
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
ethyl 2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]acetate
CID 47337990
2-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65223341
1-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451347
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
3-[[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 134006466

Frequently Asked Questions

What is the IUPAC name of 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid (CID 61422425) is 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid is CN(Cc1ccoc1)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is NGISJVZAVPULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-17(9-12-5-6-21-10-12)15(20)16-8-11-3-2-4-13(7-11)14(18)19/h2-7,10H,8-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid?
3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61422425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).