4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid

C13H18N2O5 — CID 28737773

IUPAC4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NC(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-7(2)14-13(18)15-9-6-11(20-4)10(19-3)5-8(9)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyBLIJVBSFGOHYLA-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.93
Rot. Bonds5

About 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid

4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid (PubChem CID 28737773) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
PubChem CID28737773
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCOc1cc(NC(=O)NC(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-7(2)14-13(18)15-9-6-11(20-4)10(19-3)5-8(9)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyBLIJVBSFGOHYLA-UHFFFAOYSA-N
XLogP1.93
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid
CID 83018527
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
2-[(4-fluorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
CID 16774686
4,5-dimethoxy-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62409595
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
2-[[2,4-di(propan-2-yl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 4797555
2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-4,5-dimethoxybenzoic acid
CID 1287453
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-(carbamoylamino)-5-methoxy-4-(4-methylpentoxy)benzoic acid
CID 167221886
(2S)-2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]amino]propanoic acid
CID 119943103

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid (CID 28737773) is 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid is COc1cc(NC(=O)NC(C)C)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is BLIJVBSFGOHYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(2)14-13(18)15-9-6-11(20-4)10(19-3)5-8(9)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid?
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 28737773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).