(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C21H27N2O3+ — CID 6958857

IUPAC(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-16-6-4-5-7-17(16)15-22-8-10-23(11-9-22)21(24)18-12-19(25-2)14-20(13-18)26-3/h4-7,12-14H,8-11,15H2,1-3H3/p+1
InChIKeyZBYFRPDDUVKIRB-UHFFFAOYSA-O
MW355.46 g/mol
LogP1.55
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 6958857) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID6958857
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C21H26N2O3/c1-16-6-4-5-7-17(16)15-22-8-10-23(11-9-22)21(24)18-12-19(25-2)14-20(13-18)26-3/h4-7,12-14H,8-11,15H2,1-3H3/p+1
InChIKeyZBYFRPDDUVKIRB-UHFFFAOYSA-O
XLogP1.55
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744262
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
CID 9162581
(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 6958857) is (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is ZBYFRPDDUVKIRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-16-6-4-5-7-17(16)15-22-8-10-23(11-9-22)21(24)18-12-19(25-2)14-20(13-18)26-3/h4-7,12-14H,8-11,15H2,1-3H3/p+1.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 6958857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).