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

C26H29N2O3+ — CID 7324266

IUPAC[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC
InChIInChI=1S/C26H28N2O3/c1-30-24-13-8-20(18-25(24)31-2)19-27-14-16-28(17-15-27)26(29)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3/p+1
InChIKeyCJJBSODSKOXXSQ-UHFFFAOYSA-O
MW417.53 g/mol
LogP2.91
Rot. Bonds6

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

[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone (PubChem CID 7324266) has the molecular formula C26H29N2O3+ and a molecular weight of 417.53 g/mol. Its IUPAC name is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
PubChem CID7324266
Molecular FormulaC26H29N2O3+
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC
InChIInChI=1S/C26H28N2O3/c1-30-24-13-8-20(18-25(24)31-2)19-27-14-16-28(17-15-27)26(29)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3/p+1
InChIKeyCJJBSODSKOXXSQ-UHFFFAOYSA-O
XLogP2.91
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4753847
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 8597202
ethyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]carbamate
CID 9474960
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone (CID 7324266) is [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone is COc1ccc(C[NH+]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1OC.
What is the InChIKey of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is CJJBSODSKOXXSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O3/c1-30-24-13-8-20(18-25(24)31-2)19-27-14-16-28(17-15-27)26(29)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,18H,14-17,19H2,1-2H3/p+1.
What are the key properties of [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone?
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 417.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 7324266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).