(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C18H22N3O2+ — CID 4744231

IUPAC(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-3-2-6-16(17)18(22)21-11-9-20(10-12-21)14-15-5-4-8-19-13-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyVFGQTALCPPSTLM-UHFFFAOYSA-O
MW312.39 g/mol
LogP0.63
Rot. Bonds4

About (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone

(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 4744231) has the molecular formula C18H22N3O2+ and a molecular weight of 312.39 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID4744231
Molecular FormulaC18H22N3O2+
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC Name(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c1-23-17-7-3-2-6-16(17)18(22)21-11-9-20(10-12-21)14-15-5-4-8-19-13-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyVFGQTALCPPSTLM-UHFFFAOYSA-O
XLogP0.63
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226155
(2-methoxyphenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743493
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 4744231) is (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone is COc1ccccc1C(=O)N1CC[NH+](Cc2cccnc2)CC1.
What is the InChIKey of (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is VFGQTALCPPSTLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O2/c1-23-17-7-3-2-6-16(17)18(22)21-11-9-20(10-12-21)14-15-5-4-8-19-13-15/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 312.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4744231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).