benzhydryl 3,5-diaminobenzoate

C20H18N2O2 — CID 102404480

IUPACbenzhydryl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c21-17-11-16(12-18(22)13-17)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,21-22H2
InChIKeyUICSYVNSHCGVFD-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.80
Rot. Bonds4

About benzhydryl 3,5-diaminobenzoate

benzhydryl 3,5-diaminobenzoate (PubChem CID 102404480) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is benzhydryl 3,5-diaminobenzoate.

Molecular Properties

Compound Namebenzhydryl 3,5-diaminobenzoate
PubChem CID102404480
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Namebenzhydryl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c21-17-11-16(12-18(22)13-17)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,21-22H2
InChIKeyUICSYVNSHCGVFD-UHFFFAOYSA-N
XLogP3.80
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzhydryl 3,5-diaminobenzoate 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

benzhydryl pyridine-4-carboxylate
CID 891439
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
benzhydryl 1-benzofuran-2-carboxylate
CID 7210554
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
benzhydryl 2,2-dihydroxyacetate
CID 11076121
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 4-[(carbamoylamino)methyl]benzoate
CID 51151702
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl 2,4-dichloro-5-sulfamoylbenzoate
CID 30342257
dibenzhydryl (E)-but-2-enedioate
CID 19073748

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3,5-diaminobenzoate?
The IUPAC name of benzhydryl 3,5-diaminobenzoate (CID 102404480) is benzhydryl 3,5-diaminobenzoate.
What is the SMILES notation for benzhydryl 3,5-diaminobenzoate?
The canonical SMILES for benzhydryl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of benzhydryl 3,5-diaminobenzoate?
The InChIKey is UICSYVNSHCGVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c21-17-11-16(12-18(22)13-17)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,21-22H2.
What are the key properties of benzhydryl 3,5-diaminobenzoate?
benzhydryl 3,5-diaminobenzoate has a molecular weight of 318.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3,5-diaminobenzoate is sourced from PubChem (CID 102404480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).