[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone

C20H24ClN2O3+ — CID 4748215

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-18-7-6-16(13-19(18)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-17(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyRVDFPAUTHMSHMJ-UHFFFAOYSA-O
MW375.88 g/mol
LogP1.90
Rot. Bonds5

About [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 4748215) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID4748215
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-18-7-6-16(13-19(18)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-17(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyRVDFPAUTHMSHMJ-UHFFFAOYSA-O
XLogP1.90
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 4748215) is [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is RVDFPAUTHMSHMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-25-18-7-6-16(13-19(18)26-2)20(24)23-10-8-22(9-11-23)14-15-4-3-5-17(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 375.88 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 4748215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).