3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide

C12H20N6O — CID 136726374

IUPAC3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide
SMILESCC1CN(C)CCCN1c1nnccc1/C(N)=N/O
InChIInChI=1S/C12H20N6O/c1-9-8-17(2)6-3-7-18(9)12-10(11(13)16-19)4-5-14-15-12/h4-5,9,19H,3,6-8H2,1-2H3,(H2,13,16)
InChIKeyCGKQDWRCPUMXFI-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.10
Rot. Bonds2

About 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide

3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide (PubChem CID 136726374) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide
PubChem CID136726374
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide
SMILESCC1CN(C)CCCN1c1nnccc1/C(N)=N/O
InChIInChI=1S/C12H20N6O/c1-9-8-17(2)6-3-7-18(9)12-10(11(13)16-19)4-5-14-15-12/h4-5,9,19H,3,6-8H2,1-2H3,(H2,13,16)
InChIKeyCGKQDWRCPUMXFI-UHFFFAOYSA-N
XLogP0.10
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide?
The IUPAC name of 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide (CID 136726374) is 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide.
What is the SMILES notation for 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide?
The canonical SMILES for 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide is CC1CN(C)CCCN1c1nnccc1/C(N)=N/O.
What is the InChIKey of 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide?
The InChIKey is CGKQDWRCPUMXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-9-8-17(2)6-3-7-18(9)12-10(11(13)16-19)4-5-14-15-12/h4-5,9,19H,3,6-8H2,1-2H3,(H2,13,16).
What are the key properties of 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide?
3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide has a molecular weight of 264.33 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,4-diazepan-1-yl)-N'-hydroxypyridazine-4-carboximidamide is sourced from PubChem (CID 136726374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).