[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone

C22H29N2O4+ — CID 4755638

IUPAC[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCCOc1cc(C[NH+]2CCN(C(=O)c3ccc(OC)cc3)CC2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-4-28-21-15-17(5-10-20(21)27-3)16-23-11-13-24(14-12-23)22(25)18-6-8-19(26-2)9-7-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeyCTHIHYSJIRPRQK-UHFFFAOYSA-O
MW385.48 g/mol
LogP1.64
Rot. Bonds7

About [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone

[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 4755638) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
PubChem CID4755638
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCCOc1cc(C[NH+]2CCN(C(=O)c3ccc(OC)cc3)CC2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-4-28-21-15-17(5-10-20(21)27-3)16-23-11-13-24(14-12-23)22(25)18-6-8-19(26-2)9-7-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1
InChIKeyCTHIHYSJIRPRQK-UHFFFAOYSA-O
XLogP1.64
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
CID 9474960
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978

Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone (CID 4755638) is [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone is CCOc1cc(C[NH+]2CCN(C(=O)c3ccc(OC)cc3)CC2)ccc1OC.
What is the InChIKey of [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is CTHIHYSJIRPRQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-4-28-21-15-17(5-10-20(21)27-3)16-23-11-13-24(14-12-23)22(25)18-6-8-19(26-2)9-7-18/h5-10,15H,4,11-14,16H2,1-3H3/p+1.
What are the key properties of [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 385.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4755638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).