N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide

C11H16N4O — CID 90674289

IUPACN'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide
SMILESN/C(CN1CCNc2ccccc2C1)=N\O
InChIInChI=1S/C11H16N4O/c12-11(14-16)8-15-6-5-13-10-4-2-1-3-9(10)7-15/h1-4,13,16H,5-8H2,(H2,12,14)
InChIKeyVVRCDRKDJVCDJX-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.66
Rot. Bonds2

About N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide

N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide (PubChem CID 90674289) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide
PubChem CID90674289
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide
SMILESN/C(CN1CCNc2ccccc2C1)=N\O
InChIInChI=1S/C11H16N4O/c12-11(14-16)8-15-6-5-13-10-4-2-1-3-9(10)7-15/h1-4,13,16H,5-8H2,(H2,12,14)
InChIKeyVVRCDRKDJVCDJX-UHFFFAOYSA-N
XLogP0.66
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide?
The IUPAC name of N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide (CID 90674289) is N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide?
The canonical SMILES for N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide is N/C(CN1CCNc2ccccc2C1)=N\O.
What is the InChIKey of N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide?
The InChIKey is VVRCDRKDJVCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c12-11(14-16)8-15-6-5-13-10-4-2-1-3-9(10)7-15/h1-4,13,16H,5-8H2,(H2,12,14).
What are the key properties of N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide?
N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide has a molecular weight of 220.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanimidamide is sourced from PubChem (CID 90674289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).