3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid

C13H19N5O4 — CID 168604302

IUPAC3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(/N=C(\N)N=C(N)N)cc(CCC(=O)O)c1OC
InChIInChI=1S/C13H19N5O4/c1-21-9-6-8(17-13(16)18-12(14)15)5-7(11(9)22-2)3-4-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H6,14,15,16,17,18)
InChIKeyVHFCXNFYMAINAH-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.06
Rot. Bonds6

About 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid

3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid (PubChem CID 168604302) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
PubChem CID168604302
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(/N=C(\N)N=C(N)N)cc(CCC(=O)O)c1OC
InChIInChI=1S/C13H19N5O4/c1-21-9-6-8(17-13(16)18-12(14)15)5-7(11(9)22-2)3-4-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H6,14,15,16,17,18)
InChIKeyVHFCXNFYMAINAH-UHFFFAOYSA-N
XLogP-0.06
TPSA158.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic 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

3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
2-(3,4,5-trimethoxyphenyl)guanidine
CID 10198427
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
CID 122391909
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid (CID 168604302) is 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid is COc1cc(/N=C(\N)N=C(N)N)cc(CCC(=O)O)c1OC.
What is the InChIKey of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid?
The InChIKey is VHFCXNFYMAINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-21-9-6-8(17-13(16)18-12(14)15)5-7(11(9)22-2)3-4-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H6,14,15,16,17,18).
What are the key properties of 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid?
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid has a molecular weight of 309.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 168604302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).