4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide

C13H19BrN4O — CID 3030046

IUPAC4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)19-10-9-17-5-7-18(8-6-17)13(15)16/h1-4H,5-10H2,(H3,15,16)
InChIKeyGHBIKGNQEMEEIX-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.34
Rot. Bonds4

About 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide

4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide (PubChem CID 3030046) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide
PubChem CID3030046
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)19-10-9-17-5-7-18(8-6-17)13(15)16/h1-4H,5-10H2,(H3,15,16)
InChIKeyGHBIKGNQEMEEIX-UHFFFAOYSA-N
XLogP1.34
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
4-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]phenol
CID 8691218
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 90643655
2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107279595
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide (CID 3030046) is 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(CCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide?
The InChIKey is GHBIKGNQEMEEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)19-10-9-17-5-7-18(8-6-17)13(15)16/h1-4H,5-10H2,(H3,15,16).
What are the key properties of 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide?
4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide has a molecular weight of 327.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 3030046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).