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

C18H21ClN3O2+ — CID 9226327

IUPAC(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-24-17-3-2-15(19)12-16(17)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyWMHLUGHBEYQOFR-UHFFFAOYSA-O
MW346.84 g/mol
LogP1.28
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226327) has the molecular formula C18H21ClN3O2+ and a molecular weight of 346.84 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226327
Molecular FormulaC18H21ClN3O2+
Molecular Weight346.84 g/mol
Exact Mass346.13
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-24-17-3-2-15(19)12-16(17)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyWMHLUGHBEYQOFR-UHFFFAOYSA-O
XLogP1.28
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226155
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226327) is (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is WMHLUGHBEYQOFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O2/c1-24-17-3-2-15(19)12-16(17)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 346.84 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).