4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid

C19H19NO5 — CID 119183117

IUPAC4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
SMILESCC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-19(2,14-7-8-15-16(9-14)25-11-24-15)10-20-17(21)12-3-5-13(6-4-12)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGHSXVSVMJKCHLN-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.82
Rot. Bonds5

About 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid (PubChem CID 119183117) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
PubChem CID119183117
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
SMILESCC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-19(2,14-7-8-15-16(9-14)25-11-24-15)10-20-17(21)12-3-5-13(6-4-12)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGHSXVSVMJKCHLN-UHFFFAOYSA-N
XLogP2.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-[(1R)-3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 52795717
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid (CID 119183117) is 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid is CC(C)(CNC(=O)c1ccc(C(=O)O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid?
The InChIKey is GHSXVSVMJKCHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(2,14-7-8-15-16(9-14)25-11-24-15)10-20-17(21)12-3-5-13(6-4-12)18(22)23/h3-9H,10-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid?
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid is sourced from PubChem (CID 119183117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).