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

C20H24ClN2O3+ — CID 4748242

IUPAC(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-18-7-6-15(12-19(18)26-2)14-22-8-10-23(11-9-22)20(24)16-4-3-5-17(21)13-16/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyGQIYTHSOOULJAY-UHFFFAOYSA-O
MW375.88 g/mol
LogP1.90
Rot. Bonds5

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

(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4748242) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4748242
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C20H23ClN2O3/c1-25-18-7-6-15(12-19(18)26-2)14-22-8-10-23(11-9-22)20(24)16-4-3-5-17(21)13-16/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyGQIYTHSOOULJAY-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

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

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
CID 9474960
(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9474957
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4748242) is (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1ccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is GQIYTHSOOULJAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-25-18-7-6-15(12-19(18)26-2)14-22-8-10-23(11-9-22)20(24)16-4-3-5-17(21)13-16/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]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 (3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).