1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium

C18H25N3O+2 — CID 4743046

IUPAC1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1ccccc1C[NH+]1CC[NH+](Cc2ccccn2)CC1
InChIInChI=1S/C18H23N3O/c1-22-18-8-3-2-6-16(18)14-20-10-12-21(13-11-20)15-17-7-4-5-9-19-17/h2-9H,10-15H2,1H3/p+2
InChIKeyJIAWVOOIBLHBCG-UHFFFAOYSA-P
MW299.42 g/mol
LogP-0.43
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium

1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium (PubChem CID 4743046) has the molecular formula C18H25N3O+2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
PubChem CID4743046
Molecular FormulaC18H25N3O+2
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1ccccc1C[NH+]1CC[NH+](Cc2ccccn2)CC1
InChIInChI=1S/C18H23N3O/c1-22-18-8-3-2-6-16(18)14-20-10-12-21(13-11-20)15-17-7-4-5-9-19-17/h2-9H,10-15H2,1H3/p+2
InChIKeyJIAWVOOIBLHBCG-UHFFFAOYSA-P
XLogP-0.43
TPSA31.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439
2-[(4-propan-2-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 162490805
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methanol
CID 43471608
N-[[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43472080
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746644
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium (CID 4743046) is 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium is COc1ccccc1C[NH+]1CC[NH+](Cc2ccccn2)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is JIAWVOOIBLHBCG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23N3O/c1-22-18-8-3-2-6-16(18)14-20-10-12-21(13-11-20)15-17-7-4-5-9-19-17/h2-9H,10-15H2,1H3/p+2.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium has a molecular weight of 299.42 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4743046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).