3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid

C15H16N2O4 — CID 61199837

IUPAC3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccco1
InChIInChI=1S/C15H16N2O4/c1-10(13-6-3-7-21-13)17-15(20)16-9-11-4-2-5-12(8-11)14(18)19/h2-8,10H,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPCRHPNZOOXJPTI-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.54
Rot. Bonds5

About 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid

3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 61199837) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID61199837
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccco1
InChIInChI=1S/C15H16N2O4/c1-10(13-6-3-7-21-13)17-15(20)16-9-11-4-2-5-12(8-11)14(18)19/h2-8,10H,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyPCRHPNZOOXJPTI-UHFFFAOYSA-N
XLogP2.54
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(furan-2-yl)ethyl]-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 94166154
3-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]benzoic acid
CID 51704043
3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
CID 62844610
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 94166163
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428423
1-[1-(furan-2-yl)ethyl]-3-propylurea
CID 110748894
3-[1-(furan-2-yl)ethylcarbamoylamino]-4-methylbenzoic acid
CID 61197373
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
4-[1-(furan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61199818
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 80540877

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid (CID 61199837) is 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid is CC(NC(=O)NCc1cccc(C(=O)O)c1)c1ccco1.
What is the InChIKey of 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is PCRHPNZOOXJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(13-6-3-7-21-13)17-15(20)16-9-11-4-2-5-12(8-11)14(18)19/h2-8,10H,9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61199837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).