4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide

C19H23N9O — CID 11165294

IUPAC4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\N=C(N)N)c1ccc(C(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1
InChIInChI=1S/C19H23N9O/c1-11(25-27-18(20)21)13-6-8-14(9-7-13)17(29)24-16-5-3-4-15(10-16)12(2)26-28-19(22)23/h3-10H,1-2H3,(H,24,29)(H4,20,21,27)(H4,22,23,28)/b25-11+,26-12+
InChIKeyDXFOZAIDRSMEPV-KOZSXFMUSA-N
MW393.46 g/mol
LogP0.93
Rot. Bonds6

About 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 11165294) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID11165294
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESC/C(=N\N=C(N)N)c1ccc(C(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1
InChIInChI=1S/C19H23N9O/c1-11(25-27-18(20)21)13-6-8-14(9-7-13)17(29)24-16-5-3-4-15(10-16)12(2)26-28-19(22)23/h3-10H,1-2H3,(H,24,29)(H4,20,21,27)(H4,22,23,28)/b25-11+,26-12+
InChIKeyDXFOZAIDRSMEPV-KOZSXFMUSA-N
XLogP0.93
TPSA182.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
CID 10140542
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[(6-methylquinolin-4-yl)amino]benzamide
CID 58472452
N-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide;dihydrochloride
CID 86621649
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
4-N-[(E)-1-(3-acetamidophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 17349534
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
N'-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]oxamide
CID 4185581
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
CID 10212250

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide (CID 11165294) is 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide is C/C(=N\N=C(N)N)c1ccc(C(=O)Nc2cccc(/C(C)=N/N=C(N)N)c2)cc1.
What is the InChIKey of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is DXFOZAIDRSMEPV-KOZSXFMUSA-N. The full InChI is InChI=1S/C19H23N9O/c1-11(25-27-18(20)21)13-6-8-14(9-7-13)17(29)24-16-5-3-4-15(10-16)12(2)26-28-19(22)23/h3-10H,1-2H3,(H,24,29)(H4,20,21,27)(H4,22,23,28)/b25-11+,26-12+.
What are the key properties of 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide?
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 393.46 g/mol, XLogP of 0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 11165294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).