3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide

C11H21F3N4O2 — CID 107223245

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
SMILESNC(=NO)C(CN1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c12-11(13,14)9(10(15)16-20)8-18-3-1-2-17(4-5-18)6-7-19/h9,19-20H,1-8H2,(H2,15,16)
InChIKeyGRROKMZNSKPHOP-UHFFFAOYSA-N
MW298.31 g/mol
LogP-0.09
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide (PubChem CID 107223245) has the molecular formula C11H21F3N4O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
PubChem CID107223245
Molecular FormulaC11H21F3N4O2
Molecular Weight298.31 g/mol
Exact Mass298.16
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
SMILESNC(=NO)C(CN1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N4O2/c12-11(13,14)9(10(15)16-20)8-18-3-1-2-17(4-5-18)6-7-19/h9,19-20H,1-8H2,(H2,15,16)
InChIKeyGRROKMZNSKPHOP-UHFFFAOYSA-N
XLogP-0.09
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 5-0.09
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)piperazin-1-yl]methyl]propanimidamide
CID 103369268
2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303
2-[[butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369322
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxypropyl(methyl)amino]methyl]propanimidamide
CID 103369394
3,3,3-trifluoro-N'-hydroxy-2-(1,4-oxazepan-4-ylmethyl)propanimidamide
CID 103369405
3,3,3-Trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
CID 107223319
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 107480129
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107480133
N'-hydroxy-3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanimidamide
CID 107480159
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]propanimidamide
CID 107480162
2-[[bis(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113807950

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide (CID 107223245) is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide is NC(=NO)C(CN1CCCN(CCO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The InChIKey is GRROKMZNSKPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O2/c12-11(13,14)9(10(15)16-20)8-18-3-1-2-17(4-5-18)6-7-19/h9,19-20H,1-8H2,(H2,15,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide has a molecular weight of 298.31 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide is sourced from PubChem (CID 107223245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).