N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide

C16H18N6O — CID 168604296

IUPACN-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H18N6O/c1-10-5-2-3-8-13(10)14(23)20-11-6-4-7-12(9-11)21-16(19)22-15(17)18/h2-9H,1H3,(H,20,23)(H6,17,18,19,21,22)
InChIKeyIIAWDBIDQJULOE-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.47
Rot. Bonds3

About N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide

N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide (PubChem CID 168604296) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide
PubChem CID168604296
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC NameN-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C16H18N6O/c1-10-5-2-3-8-13(10)14(23)20-11-6-4-7-12(9-11)21-16(19)22-15(17)18/h2-9H,1H3,(H,20,23)(H6,17,18,19,21,22)
InChIKeyIIAWDBIDQJULOE-UHFFFAOYSA-N
XLogP1.47
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-(dimethylamino)acetamide
CID 168602315
N-[3-(1-aminoethyl)phenyl]-2-methylbenzamide
CID 16788845
2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 18717027
5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
CID 168604737
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
N-[3-(1-aminoethylideneamino)phenyl]acetamide
CID 63173502
N-[3-(cyclopropanecarbonylamino)phenyl]-2-methylbenzamide
CID 39991684
N-[3-(2,3-dimethylbenzoyl)phenyl]-2-methylbenzamide
CID 846043
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874
2-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197346
2,4-dichloro-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 1048560

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide (CID 168604296) is N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide?
The InChIKey is IIAWDBIDQJULOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-5-2-3-8-13(10)14(23)20-11-6-4-7-12(9-11)21-16(19)22-15(17)18/h2-9H,1H3,(H,20,23)(H6,17,18,19,21,22).
What are the key properties of N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide?
N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide has a molecular weight of 310.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 168604296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).