2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine

C15H16N6O — CID 90644413

IUPAC2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(C(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H16N6O/c16-14(17)20-11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)
InChIKeyHSSVJCXOLNKEJI-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.73
Rot. Bonds4

About 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine

2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine (PubChem CID 90644413) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
PubChem CID90644413
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
SMILESNC(N)=Nc1ccc(C(=O)c2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C15H16N6O/c16-14(17)20-11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)
InChIKeyHSSVJCXOLNKEJI-UHFFFAOYSA-N
XLogP0.73
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine?
The IUPAC name of 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine (CID 90644413) is 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine.
What is the SMILES notation for 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine?
The canonical SMILES for 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine is NC(N)=Nc1ccc(C(=O)c2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine?
The InChIKey is HSSVJCXOLNKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-14(17)20-11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21).
What are the key properties of 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine?
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine has a molecular weight of 296.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine is sourced from PubChem (CID 90644413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).