phenyl 4-(diaminomethylideneamino)benzoate

C14H13N3O2 — CID 3015798

IUPACphenyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H13N3O2/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17)
InChIKeyPXPIXLVXGYQMFM-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.81
Rot. Bonds3

About phenyl 4-(diaminomethylideneamino)benzoate

phenyl 4-(diaminomethylideneamino)benzoate (PubChem CID 3015798) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is phenyl 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Namephenyl 4-(diaminomethylideneamino)benzoate
PubChem CID3015798
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namephenyl 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C14H13N3O2/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17)
InChIKeyPXPIXLVXGYQMFM-UHFFFAOYSA-N
XLogP1.81
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 4-(diaminomethylideneamino)benzoate 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

Camostat
CID 2536
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
CID 30744
3-(3-aminophenyl)-2H-chromen-2-one
CID 720985
3-(4-aminophenyl)-2H-chromen-2-one
CID 310860
4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate
CID 127139
2'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 55906
2-Methoxy-4-(2-propen-1-yl)phenyl 4-((aminoiminomethyl)amino)benzoate
CID 55907
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-hexyl-3-hydroxyphenyl ester
CID 55908
4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride
CID 3033741
4-Nitro-benzoic acid phenyl ester
CID 95884
[4-(Diaminomethylideneamino)phenyl] 4-(diaminomethylideneamino)benzoate
CID 427880
p-Tolyl 4-guanidinobenzoate
CID 44365677

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(diaminomethylideneamino)benzoate?
The IUPAC name of phenyl 4-(diaminomethylideneamino)benzoate (CID 3015798) is phenyl 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for phenyl 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for phenyl 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(diaminomethylideneamino)benzoate?
The InChIKey is PXPIXLVXGYQMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17).
What are the key properties of phenyl 4-(diaminomethylideneamino)benzoate?
phenyl 4-(diaminomethylideneamino)benzoate has a molecular weight of 255.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 3015798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).