5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide

C13H19BrN4O — CID 114892880

IUPAC5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H19BrN4O/c14-10-1-2-12(11(9-10)13(15)16)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H3,15,16)
InChIKeyQIAQJYLTYMBHOI-UHFFFAOYSA-N
MW327.23 g/mol
LogP0.85
Rot. Bonds4

About 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide

5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide (PubChem CID 114892880) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
PubChem CID114892880
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN(CCO)CC1
InChIInChI=1S/C13H19BrN4O/c14-10-1-2-12(11(9-10)13(15)16)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H3,15,16)
InChIKeyQIAQJYLTYMBHOI-UHFFFAOYSA-N
XLogP0.85
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 50.85
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

5-fluoro-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 55232505
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118
5-bromo-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114892852
5-bromo-2-(4,4-diethylpiperidin-1-yl)benzenecarboximidamide
CID 114893031
2-(8-azaspiro[4.5]decan-8-yl)-5-bromobenzenecarboximidamide
CID 114893032
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 114893045
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
CID 114061206
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromobenzenecarboximidamide
CID 114893094
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
2-fluoro-6-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253606
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide (CID 114892880) is 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N1CCN(CCO)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide?
The InChIKey is QIAQJYLTYMBHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c14-10-1-2-12(11(9-10)13(15)16)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H3,15,16).
What are the key properties of 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide?
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide has a molecular weight of 327.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 114892880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).