1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone

C26H36N3O+ — CID 8582868

IUPAC1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cccc(N2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C26H35N3O/c1-21-7-6-10-25(22(21)2)28-17-15-27(16-18-28)20-26(30)29-13-11-24(12-14-29)19-23-8-4-3-5-9-23/h3-10,24H,11-20H2,1-2H3/p+1
InChIKeyBFNXNDVGAUOSMZ-UHFFFAOYSA-O
MW406.59 g/mol
LogP2.49
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 8582868) has the molecular formula C26H36N3O+ and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID8582868
Molecular FormulaC26H36N3O+
Molecular Weight406.59 g/mol
Exact Mass406.29
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1cccc(N2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C26H35N3O/c1-21-7-6-10-25(22(21)2)28-17-15-27(16-18-28)20-26(30)29-13-11-24(12-14-29)19-23-8-4-3-5-9-23/h3-10,24H,11-20H2,1-2H3/p+1
InChIKeyBFNXNDVGAUOSMZ-UHFFFAOYSA-O
XLogP2.49
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
2-(4-benzylpiperidin-1-yl)-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902552
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2551364
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063892
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone (CID 8582868) is 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone is Cc1cccc(N2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1C.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is BFNXNDVGAUOSMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N3O/c1-21-7-6-10-25(22(21)2)28-17-15-27(16-18-28)20-26(30)29-13-11-24(12-14-29)19-23-8-4-3-5-9-23/h3-10,24H,11-20H2,1-2H3/p+1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 406.59 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8582868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).