2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride

C15H18Cl2N6O — CID 90664982

IUPAC2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(C(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N6O.2ClH/c16-14(17)20-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)21-15(18)19;;/h1-8H,(H4,16,17,20)(H4,18,19,21);2*1H
InChIKeyBDYCMTKCHWYHPW-UHFFFAOYSA-N
MW369.26 g/mol
LogP1.57
Rot. Bonds4

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

2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride (PubChem CID 90664982) has the molecular formula C15H18Cl2N6O and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
PubChem CID90664982
Molecular FormulaC15H18Cl2N6O
Molecular Weight369.26 g/mol
Exact Mass368.09
IUPAC Name2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(C(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N6O.2ClH/c16-14(17)20-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)21-15(18)19;;/h1-8H,(H4,16,17,20)(H4,18,19,21);2*1H
InChIKeyBDYCMTKCHWYHPW-UHFFFAOYSA-N
XLogP1.57
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.57
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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Related Compounds

4-(diaminomethylideneamino)benzamide
CID 12818149
2-[3-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine
CID 90644413
2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]benzoyl]phenyl]-1-hydroxyguanidine
CID 71521361
4-(diaminomethylideneamino)benzoic acid;hydron;chloride
CID 46863877
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
bis(2-phenylguanidine);dihydrochloride
CID 160984545
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
3-(diaminomethylideneamino)propyl 4-(diaminomethylideneamino)benzoate
CID 155524176
azane;2-(4-methylphenyl)guanidine
CID 172751004
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
2-[4-(dimethylamino)phenyl]guanidine;dihydrochloride
CID 52944141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride (CID 90664982) is 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(C(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride?
The InChIKey is BDYCMTKCHWYHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O.2ClH/c16-14(17)20-11-5-1-9(2-6-11)13(22)10-3-7-12(8-4-10)21-15(18)19;;/h1-8H,(H4,16,17,20)(H4,18,19,21);2*1H.
What are the key properties of 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride?
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride has a molecular weight of 369.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 90664982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).