[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate

C24H20N8O2 — CID 145236414

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
SMILES[H]/N=C(\N=N\[H])c1ccc(/C(=N\[H])O/C(N)=N/C2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIInChI=1S/C24H20N8O2/c25-20(32-28)15-10-12-16(13-11-15)21(26)34-24(27)31-22-23(33)29-18-9-5-4-8-17(18)19(30-22)14-6-2-1-3-7-14/h1-13,22,25-26,28H,(H2,27,31)(H,29,33)/b25-20-,26-21+,32-28+
InChIKeyARELQDLGOZAKKO-GBXLCABISA-N
MW452.48 g/mol
LogP3.52
Rot. Bonds4

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate (PubChem CID 145236414) has the molecular formula C24H20N8O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
PubChem CID145236414
Molecular FormulaC24H20N8O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate
SMILES[H]/N=C(\N=N\[H])c1ccc(/C(=N\[H])O/C(N)=N/C2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIInChI=1S/C24H20N8O2/c25-20(32-28)15-10-12-16(13-11-15)21(26)34-24(27)31-22-23(33)29-18-9-5-4-8-17(18)19(30-22)14-6-2-1-3-7-14/h1-13,22,25-26,28H,(H2,27,31)(H,29,33)/b25-20-,26-21+,32-28+
InChIKeyARELQDLGOZAKKO-GBXLCABISA-N
XLogP3.52
TPSA172.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-4-carboximidate
CID 138515255
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
CID 138514941
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-benzothiazole-6-carboximidate
CID 138515362
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methylthiophene-2-carboximidate
CID 149049577
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-[3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidate
CID 147251289
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] naphthalene-1-carboximidate
CID 142552825
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-methylimidazole-2-carboximidate
CID 138515257
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate
CID 145236668
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
CID 138515507
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-chloro-2-methyl-1,3-thiazole-4-carboximidate
CID 148610823
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-methyl-1,3-thiazole-4-carboximidate
CID 142553150

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate (CID 145236414) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate is [H]/N=C(\N=N\[H])c1ccc(/C(=N\[H])O/C(N)=N/C2N=C(c3ccccc3)c3ccccc3NC2=O)cc1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate?
The InChIKey is ARELQDLGOZAKKO-GBXLCABISA-N. The full InChI is InChI=1S/C24H20N8O2/c25-20(32-28)15-10-12-16(13-11-15)21(26)34-24(27)31-22-23(33)29-18-9-5-4-8-17(18)19(30-22)14-6-2-1-3-7-14/h1-13,22,25-26,28H,(H2,27,31)(H,29,33)/b25-20-,26-21+,32-28+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate has a molecular weight of 452.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-(N-iminocarbamimidoyl)benzenecarboximidate is sourced from PubChem (CID 145236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).