1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine

C27H39NO2 — CID 143582650

IUPAC1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine
SMILESCCCC(Cc1cc(OC)c(OC)cc1C)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H39NO2/c1-5-9-24(18-25-19-27(30-4)26(29-3)16-21(25)2)17-22-12-14-28(15-13-22)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,22,24H,5,9,12-15,17-18,20H2,1-4H3
InChIKeyNPRZXRBNYAHCQQ-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.27
Rot. Bonds10

About 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine

1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine (PubChem CID 143582650) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine
PubChem CID143582650
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine
SMILESCCCC(Cc1cc(OC)c(OC)cc1C)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H39NO2/c1-5-9-24(18-25-19-27(30-4)26(29-3)16-21(25)2)17-22-12-14-28(15-13-22)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,22,24H,5,9,12-15,17-18,20H2,1-4H3
InChIKeyNPRZXRBNYAHCQQ-UHFFFAOYSA-N
XLogP6.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]butyl]piperidine
CID 143582635
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride
CID 169490787
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
CID 2491619
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-benzyl-4-[(6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidine
CID 143582631
1-benzyl-3-propylpyrrolidine
CID 12648211
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
1-(1-benzylpiperidin-4-yl)-3-methylbutan-2-amine
CID 83983169

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine?
The IUPAC name of 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine (CID 143582650) is 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine.
What is the SMILES notation for 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine?
The canonical SMILES for 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine is CCCC(Cc1cc(OC)c(OC)cc1C)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine?
The InChIKey is NPRZXRBNYAHCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-5-9-24(18-25-19-27(30-4)26(29-3)16-21(25)2)17-22-12-14-28(15-13-22)20-23-10-7-6-8-11-23/h6-8,10-11,16,19,22,24H,5,9,12-15,17-18,20H2,1-4H3.
What are the key properties of 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine?
1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine has a molecular weight of 409.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine is sourced from PubChem (CID 143582650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).