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

C20H20N6O — CID 138515165

IUPACN'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide
SMILESN/C(=N\C(N)=N\C1N=C(c2ccccc2)c2ccccc2NC1=O)C1CC1
InChIInChI=1S/C20H20N6O/c21-17(13-10-11-13)25-20(22)26-18-19(27)23-15-9-5-4-8-14(15)16(24-18)12-6-2-1-3-7-12/h1-9,13,18H,10-11H2,(H,23,27)(H4,21,22,25,26)
InChIKeyZDVZDUASDPJNKB-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.88
Rot. Bonds3

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

N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide (PubChem CID 138515165) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide
PubChem CID138515165
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide
SMILESN/C(=N\C(N)=N\C1N=C(c2ccccc2)c2ccccc2NC1=O)C1CC1
InChIInChI=1S/C20H20N6O/c21-17(13-10-11-13)25-20(22)26-18-19(27)23-15-9-5-4-8-14(15)16(24-18)12-6-2-1-3-7-12/h1-9,13,18H,10-11H2,(H,23,27)(H4,21,22,25,26)
InChIKeyZDVZDUASDPJNKB-UHFFFAOYSA-N
XLogP1.88
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide?
The IUPAC name of N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide (CID 138515165) is N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide?
The canonical SMILES for N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide is N/C(=N\C(N)=N\C1N=C(c2ccccc2)c2ccccc2NC1=O)C1CC1.
What is the InChIKey of N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide?
The InChIKey is ZDVZDUASDPJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c21-17(13-10-11-13)25-20(22)26-18-19(27)23-15-9-5-4-8-14(15)16(24-18)12-6-2-1-3-7-12/h1-9,13,18H,10-11H2,(H,23,27)(H4,21,22,25,26).
What are the key properties of N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide?
N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide has a molecular weight of 360.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl]cyclopropanecarboximidamide is sourced from PubChem (CID 138515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).