[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate

C24H24N6O3 — CID 138514832

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(CN(C)C)o1
InChIInChI=1S/C24H24N6O3/c1-30(2)14-16-12-13-19(32-16)21(25)33-24(26)29-22-23(31)27-18-11-7-6-10-17(18)20(28-22)15-8-4-3-5-9-15/h3-13,22,25H,14H2,1-2H3,(H2,26,29)(H,27,31)/b25-21+
InChIKeyILGFEIPWVGPDKJ-NJNXFGOHSA-N
MW444.50 g/mol
LogP2.81
Rot. Bonds5

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate (PubChem CID 138514832) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate
PubChem CID138514832
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(CN(C)C)o1
InChIInChI=1S/C24H24N6O3/c1-30(2)14-16-12-13-19(32-16)21(25)33-24(26)29-22-23(31)27-18-11-7-6-10-17(18)20(28-22)15-8-4-3-5-9-15/h3-13,22,25H,14H2,1-2H3,(H2,26,29)(H,27,31)/b25-21+
InChIKeyILGFEIPWVGPDKJ-NJNXFGOHSA-N
XLogP2.81
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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] pyridine-4-carboximidate
CID 138515255
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-methylthiophene-2-carboximidate
CID 149049577
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 142553258
[(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
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 153040452
[(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] 4-(N-iminocarbamimidoyl)benzenecarboximidate
CID 145236414
[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] 5-[(dimethylamino)methyl]furan-2-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate (CID 138514832) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(CN(C)C)o1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate?
The InChIKey is ILGFEIPWVGPDKJ-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-30(2)14-16-12-13-19(32-16)21(25)33-24(26)29-22-23(31)27-18-11-7-6-10-17(18)20(28-22)15-8-4-3-5-9-15/h3-13,22,25H,14H2,1-2H3,(H2,26,29)(H,27,31)/b25-21+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-[(dimethylamino)methyl]furan-2-carboximidate has a molecular weight of 444.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 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] 5-[(dimethylamino)methyl]furan-2-carboximidate is sourced from PubChem (CID 138514832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).