[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine

C14H24N4O2+2 — CID 8007589

IUPAC[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine
SMILESCOc1ccc(OCC[NH+]2CC[N+](=C(N)N)CC2)cc1
InChIInChI=1S/C14H22N4O2/c1-19-12-2-4-13(5-3-12)20-11-10-17-6-8-18(9-7-17)14(15)16/h2-5H,6-11H2,1H3,(H3,15,16)/p+2
InChIKeyXNSAJWWBGSWAFS-UHFFFAOYSA-P
MW280.37 g/mol
LogP-1.74
Rot. Bonds5

About [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine

[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine (PubChem CID 8007589) has the molecular formula C14H24N4O2+2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine
PubChem CID8007589
Molecular FormulaC14H24N4O2+2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine
SMILESCOc1ccc(OCC[NH+]2CC[N+](=C(N)N)CC2)cc1
InChIInChI=1S/C14H22N4O2/c1-19-12-2-4-13(5-3-12)20-11-10-17-6-8-18(9-7-17)14(15)16/h2-5H,6-11H2,1H3,(H3,15,16)/p+2
InChIKeyXNSAJWWBGSWAFS-UHFFFAOYSA-P
XLogP-1.74
TPSA77.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
1-[2-(4-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442889
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
N-(2,4-dimethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259349
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine (CID 8007589) is [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine.
What is the SMILES notation for [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The canonical SMILES for [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine is COc1ccc(OCC[NH+]2CC[N+](=C(N)N)CC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The InChIKey is XNSAJWWBGSWAFS-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H22N4O2/c1-19-12-2-4-13(5-3-12)20-11-10-17-6-8-18(9-7-17)14(15)16/h2-5H,6-11H2,1H3,(H3,15,16)/p+2.
What are the key properties of [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine?
[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine has a molecular weight of 280.37 g/mol, XLogP of -1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine is sourced from PubChem (CID 8007589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).