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

C21H21N3O2 — CID 123707126

IUPACmethyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)cc(N)c1N(C)N
InChIInChI=1S/C21H21N3O2/c1-24(23)20-18(21(25)26-2)12-17(13-19(20)22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,22-23H2,1-2H3
InChIKeyHHMNZOGFVSTGBW-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.70
Rot. Bonds4

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

methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate (PubChem CID 123707126) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate
PubChem CID123707126
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)cc(N)c1N(C)N
InChIInChI=1S/C21H21N3O2/c1-24(23)20-18(21(25)26-2)12-17(13-19(20)22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,22-23H2,1-2H3
InChIKeyHHMNZOGFVSTGBW-UHFFFAOYSA-N
XLogP3.70
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate?
The IUPAC name of methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate (CID 123707126) is methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate?
The canonical SMILES for methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate is COC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)cc(N)c1N(C)N.
What is the InChIKey of methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate?
The InChIKey is HHMNZOGFVSTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24(23)20-18(21(25)26-2)12-17(13-19(20)22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-13H,22-23H2,1-2H3.
What are the key properties of methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate?
methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate has a molecular weight of 347.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[amino(methyl)amino]-5-(4-phenylphenyl)benzoate is sourced from PubChem (CID 123707126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).