methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate

C22H21N3O3 — CID 123925773

IUPACmethyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3C=O)cc2)cc(N)c1N(C)N
InChIInChI=1S/C22H21N3O3/c1-25(24)21-19(22(27)28-2)11-17(12-20(21)23)14-7-9-15(10-8-14)18-6-4-3-5-16(18)13-26/h3-13H,23-24H2,1-2H3
InChIKeyXQWVWDJJNKSUPF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate

methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate (PubChem CID 123925773) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
PubChem CID123925773
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namemethyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3C=O)cc2)cc(N)c1N(C)N
InChIInChI=1S/C22H21N3O3/c1-25(24)21-19(22(27)28-2)11-17(12-20(21)23)14-7-9-15(10-8-14)18-6-4-3-5-16(18)13-26/h3-13H,23-24H2,1-2H3
InChIKeyXQWVWDJJNKSUPF-UHFFFAOYSA-N
XLogP3.51
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?
The IUPAC name of methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate (CID 123925773) is methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(-c3ccccc3C=O)cc2)cc(N)c1N(C)N.
What is the InChIKey of methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?
The InChIKey is XQWVWDJJNKSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-25(24)21-19(22(27)28-2)11-17(12-20(21)23)14-7-9-15(10-8-14)18-6-4-3-5-16(18)13-26/h3-13H,23-24H2,1-2H3.
What are the key properties of methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?
methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate is sourced from PubChem (CID 123925773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).