(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone

C20H25N2O2+ — CID 9041611

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2/c1-16-8-9-19(24-2)18(14-16)20(23)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyIQVPMZBLKNOZBQ-UHFFFAOYSA-O
MW325.43 g/mol
LogP1.54
Rot. Bonds4

About (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone

(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone (PubChem CID 9041611) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
PubChem CID9041611
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2/c1-16-8-9-19(24-2)18(14-16)20(23)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyIQVPMZBLKNOZBQ-UHFFFAOYSA-O
XLogP1.54
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone (CID 9041611) is (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is IQVPMZBLKNOZBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O2/c1-16-8-9-19(24-2)18(14-16)20(23)22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 325.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 9041611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).