2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid

C12H17N3O5 — CID 83018527

IUPAC2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)NN(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C12H17N3O5/c1-15(2)14-12(18)13-8-6-10(20-4)9(19-3)5-7(8)11(16)17/h5-6H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyKDGDITXDPQFNDT-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.00
Rot. Bonds5

About 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid

2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 83018527) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid
PubChem CID83018527
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)NN(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C12H17N3O5/c1-15(2)14-12(18)13-8-6-10(20-4)9(19-3)5-7(8)11(16)17/h5-6H,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyKDGDITXDPQFNDT-UHFFFAOYSA-N
XLogP1.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
2-[(4-fluorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
CID 16774686
4,5-dimethoxy-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62409595
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid (CID 83018527) is 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)NN(C)C)c(C(=O)O)cc1OC.
What is the InChIKey of 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is KDGDITXDPQFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-15(2)14-12(18)13-8-6-10(20-4)9(19-3)5-7(8)11(16)17/h5-6H,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid?
2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminocarbamoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 83018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).