4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid

C19H20N2O5 — CID 122019865

IUPAC4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c1-2-21(11-14-5-8-16-17(9-14)26-12-25-16)19(24)20-10-13-3-6-15(7-4-13)18(22)23/h3-9H,2,10-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyGTONWXMDFJEBKR-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.85
Rot. Bonds6

About 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019865) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122019865
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H20N2O5/c1-2-21(11-14-5-8-16-17(9-14)26-12-25-16)19(24)20-10-13-3-6-15(7-4-13)18(22)23/h3-9H,2,10-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyGTONWXMDFJEBKR-UHFFFAOYSA-N
XLogP2.85
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
CID 51290301
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94096042
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398

Frequently Asked Questions

What is the IUPAC name of 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid (CID 122019865) is 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid is CCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is GTONWXMDFJEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-21(11-14-5-8-16-17(9-14)26-12-25-16)19(24)20-10-13-3-6-15(7-4-13)18(22)23/h3-9H,2,10-12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).