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

C14H22N4O — CID 107223259

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C14H22N4O/c15-14(16)12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-11H2,(H3,15,16)
InChIKeyLTHKYDFYCYAVJE-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.48
Rot. Bonds4

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

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide (PubChem CID 107223259) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
PubChem CID107223259
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C14H22N4O/c15-14(16)12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-11H2,(H3,15,16)
InChIKeyLTHKYDFYCYAVJE-UHFFFAOYSA-N
XLogP0.48
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.48
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)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223288
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyrazine-2-carboximidamide
CID 107223282
3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carboximidamide
CID 107223271
(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzenecarboximidamide
CID 59186614
2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol
CID 107223405
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide (CID 107223259) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCN(CCO)CC2)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
The InChIKey is LTHKYDFYCYAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c15-14(16)12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)10-11-19/h2-5,19H,1,6-11H2,(H3,15,16).
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide has a molecular weight of 262.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107223259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).