3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride

C9H21Cl2N3O — CID 131877680

IUPAC3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride
SMILESCl.Cl.N/C(CCN1CCCCCC1)=N\O
InChIInChI=1S/C9H19N3O.2ClH/c10-9(11-13)5-8-12-6-3-1-2-4-7-12;;/h13H,1-8H2,(H2,10,11);2*1H
InChIKeyKBDUAOSAXOGJIE-UHFFFAOYSA-N
MW258.19 g/mol
LogP1.84
Rot. Bonds3

About 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride

3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride (PubChem CID 131877680) has the molecular formula C9H21Cl2N3O and a molecular weight of 258.19 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride.

Molecular Properties

Compound Name3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride
PubChem CID131877680
Molecular FormulaC9H21Cl2N3O
Molecular Weight258.19 g/mol
Exact Mass257.11
IUPAC Name3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride
SMILESCl.Cl.N/C(CCN1CCCCCC1)=N\O
InChIInChI=1S/C9H19N3O.2ClH/c10-9(11-13)5-8-12-6-3-1-2-4-7-12;;/h13H,1-8H2,(H2,10,11);2*1H
InChIKeyKBDUAOSAXOGJIE-UHFFFAOYSA-N
XLogP1.84
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[4-[(3E)-3-amino-3-hydroxyiminopropyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 87231403
4-(azocan-1-yl)-N'-hydroxybutanimidamide
CID 43211911
N'-hydroxy-5-piperidin-1-ylpentanimidamide
CID 6015018
N'-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanimidamide
CID 43592115
3-(4,4-dimethylpiperidin-1-yl)-N'-hydroxypropanimidamide
CID 62937426
N'-hydroxy-2-(2-piperidin-1-ylethylamino)ethanimidamide
CID 77031116
N'-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)propanimidamide
CID 81116052
3-(azepan-1-yl)propanethioamide
CID 24698723
N'-hydroxy-4-(4-piperidin-1-ylpiperidin-1-yl)butanimidamide
CID 61216300
N'-hydroxy-3-(4-propylpiperidin-1-yl)propanimidamide
CID 76937108
N'-hydroxy-4-(4-methylpiperazin-1-yl)butanimidamide
CID 24689656
N'-hydroxy-3-[propan-2-yl(3-pyrrolidin-1-ylpropyl)amino]propanimidamide
CID 54998200

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride?
The IUPAC name of 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride (CID 131877680) is 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride.
What is the SMILES notation for 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride?
The canonical SMILES for 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride is Cl.Cl.N/C(CCN1CCCCCC1)=N\O.
What is the InChIKey of 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride?
The InChIKey is KBDUAOSAXOGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O.2ClH/c10-9(11-13)5-8-12-6-3-1-2-4-7-12;;/h13H,1-8H2,(H2,10,11);2*1H.
What are the key properties of 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride?
3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride has a molecular weight of 258.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride is sourced from PubChem (CID 131877680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).