1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium

C18H25N3O+2 — CID 4743047

IUPAC1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccccn3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-22-18-7-4-5-16(13-18)14-20-9-11-21(12-10-20)15-17-6-2-3-8-19-17/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyBZYAWSNNQVUNLO-UHFFFAOYSA-P
MW299.42 g/mol
LogP-0.43
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium

1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium (PubChem CID 4743047) has the molecular formula C18H25N3O+2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
PubChem CID4743047
Molecular FormulaC18H25N3O+2
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccccn3)CC2)c1
InChIInChI=1S/C18H23N3O/c1-22-18-7-4-5-16(13-18)14-20-9-11-21(12-10-20)15-17-6-2-3-8-19-17/h2-8,13H,9-12,14-15H2,1H3/p+2
InChIKeyBZYAWSNNQVUNLO-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-methylpiperazine-1,4-diium
CID 7439611
1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743046
2-(3-methoxyphenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 107852157
1-(3-methoxyphenyl)-3-pyridin-2-ylpropan-2-amine
CID 62600294
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
CID 4517287
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
8-[(3-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 97449576
3-(3-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 31100473
(2S)-2-[(3-methoxyphenyl)methylamino]-3-pyridin-2-ylpropan-1-ol
CID 122589547

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium (CID 4743047) is 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](Cc3ccccn3)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is BZYAWSNNQVUNLO-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23N3O/c1-22-18-7-4-5-16(13-18)14-20-9-11-21(12-10-20)15-17-6-2-3-8-19-17/h2-8,13H,9-12,14-15H2,1H3/p+2.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium?
1-[(3-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-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4743047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).