2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride

C21H21ClN6O — CID 90644426

IUPAC2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride
SMILESCl.NC(N)=Nc1cccc(C(=O)c2ccc(/N=C(\N)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H20N6O.ClH/c22-20(23)25-18-8-4-5-15(13-18)19(28)14-9-11-17(12-10-14)27-21(24)26-16-6-2-1-3-7-16;/h1-13H,(H4,22,23,25)(H3,24,26,27);1H
InChIKeyBNPHEOBDZPHZAF-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.30
Rot. Bonds5

About 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride

2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride (PubChem CID 90644426) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride
PubChem CID90644426
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride
SMILESCl.NC(N)=Nc1cccc(C(=O)c2ccc(/N=C(\N)Nc3ccccc3)cc2)c1
InChIInChI=1S/C21H20N6O.ClH/c22-20(23)25-18-8-4-5-15(13-18)19(28)14-9-11-17(12-10-14)27-21(24)26-16-6-2-1-3-7-16;/h1-13H,(H4,22,23,25)(H3,24,26,27);1H
InChIKeyBNPHEOBDZPHZAF-UHFFFAOYSA-N
XLogP3.30
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.30
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

Phenyl-(4-phenylamino-phenyl)-methanone
CID 11184891
N-(4-acetylphenyl)-3-benzamidobenzamide
CID 1301329
1-[3-[(2-Amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one
CID 118464426
1-[3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]ethanone
CID 16073788
bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methanone
CID 9997892
1-(4-methylphenyl)-3-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]urea
CID 56643426
4-(4'-Methylphenylurenyl)Chalcone
CID 57400237
1-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-3-phenylurea
CID 57403757
4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
CID 90675724
4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
CID 90675726
4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
CID 90675728
1-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]ethan-1-one
CID 23275067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride?
The IUPAC name of 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride (CID 90644426) is 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride.
What is the SMILES notation for 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride?
The canonical SMILES for 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride is Cl.NC(N)=Nc1cccc(C(=O)c2ccc(/N=C(\N)Nc3ccccc3)cc2)c1.
What is the InChIKey of 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride?
The InChIKey is BNPHEOBDZPHZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.ClH/c22-20(23)25-18-8-4-5-15(13-18)19(28)14-9-11-17(12-10-14)27-21(24)26-16-6-2-1-3-7-16;/h1-13H,(H4,22,23,25)(H3,24,26,27);1H.
What are the key properties of 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride?
2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(diaminomethylideneamino)benzoyl]phenyl]-1-phenylguanidine;hydrochloride is sourced from PubChem (CID 90644426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).