N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide

C9H20N4O2 — CID 107223252

IUPACN'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide
SMILESNC(CN1CCCN(CCO)CC1)=NO
InChIInChI=1S/C9H20N4O2/c10-9(11-15)8-13-3-1-2-12(4-5-13)6-7-14/h14-15H,1-8H2,(H2,10,11)
InChIKeyQBVNXYUBYCLTKG-UHFFFAOYSA-N
MW216.28 g/mol
LogP-1.27
Rot. Bonds4

About N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide

N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide (PubChem CID 107223252) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide
PubChem CID107223252
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC NameN'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide
SMILESNC(CN1CCCN(CCO)CC1)=NO
InChIInChI=1S/C9H20N4O2/c10-9(11-15)8-13-3-1-2-12(4-5-13)6-7-14/h14-15H,1-8H2,(H2,10,11)
InChIKeyQBVNXYUBYCLTKG-UHFFFAOYSA-N
XLogP-1.27
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
CID 107223245
N'-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanimidamide
CID 43592115
N'-hydroxy-2-[2-hydroxyethyl(propyl)amino]ethanimidamide
CID 61424574
2-[butyl(2-hydroxyethyl)amino]-N'-hydroxyethanimidamide
CID 61446224
N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanimidamide
CID 107223242
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanimidamide
CID 107223244
N'-hydroxy-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
CID 107223253
N'-hydroxy-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide
CID 107223254
N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanimidamide
CID 107223255
4-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]butanimidamide
CID 107223300
3-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
CID 107223305
5-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]pentanimidamide
CID 107223310

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide (CID 107223252) is N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide is NC(CN1CCCN(CCO)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide?
The InChIKey is QBVNXYUBYCLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c10-9(11-15)8-13-3-1-2-12(4-5-13)6-7-14/h14-15H,1-8H2,(H2,10,11).
What are the key properties of N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide?
N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide has a molecular weight of 216.28 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanimidamide is sourced from PubChem (CID 107223252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).