2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide

C14H21FN4O — CID 107223288

IUPAC2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H21FN4O/c15-11-3-1-4-12(13(11)14(16)17)19-6-2-5-18(7-8-19)9-10-20/h1,3-4,20H,2,5-10H2,(H3,16,17)
InChIKeySHFOFOIOQAZIGH-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.61
Rot. Bonds4

About 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide

2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide (PubChem CID 107223288) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
PubChem CID107223288
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H21FN4O/c15-11-3-1-4-12(13(11)14(16)17)19-6-2-5-18(7-8-19)9-10-20/h1,3-4,20H,2,5-10H2,(H3,16,17)
InChIKeySHFOFOIOQAZIGH-UHFFFAOYSA-N
XLogP0.61
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.61
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'}

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Related Compounds

2-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253606
2-fluoro-6-pyrrolidin-1-ylbenzenecarboximidamide
CID 79015592
2-fluoro-6-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 107227616
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
2-fluoro-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587111
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzenecarboximidamide
CID 79520152
2-fluoro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678798
2-chloro-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 62502940
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide (CID 107223288) is 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1c(F)cccc1N1CCCN(CCO)CC1.
What is the InChIKey of 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The InChIKey is SHFOFOIOQAZIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c15-11-3-1-4-12(13(11)14(16)17)19-6-2-5-18(7-8-19)9-10-20/h1,3-4,20H,2,5-10H2,(H3,16,17).
What are the key properties of 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide has a molecular weight of 280.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).