1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride

C23H35ClN2O2 — CID 67442441

IUPAC1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN(C)C2CCOCC2)CC1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-18-5-4-6-19(2)22(18)8-7-20-9-13-25(14-10-20)23(26)17-24(3)21-11-15-27-16-12-21;/h4-8,20-21H,9-17H2,1-3H3;1H/b8-7+;
InChIKeyULIUTPJDZLVHAI-USRGLUTNSA-N
MW407.00 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride (PubChem CID 67442441) has the molecular formula C23H35ClN2O2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride
PubChem CID67442441
Molecular FormulaC23H35ClN2O2
Molecular Weight407.00 g/mol
Exact Mass406.24
IUPAC Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN(C)C2CCOCC2)CC1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-18-5-4-6-19(2)22(18)8-7-20-9-13-25(14-10-20)23(26)17-24(3)21-11-15-27-16-12-21;/h4-8,20-21H,9-17H2,1-3H3;1H/b8-7+;
InChIKeyULIUTPJDZLVHAI-USRGLUTNSA-N
XLogP4.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride with MolForge

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Related Compounds

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 51003459
1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 67444746
4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride
CID 67442691
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 10000480
2-amino-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 67442232
2-[methyl(oxan-4-yl)amino]-1-piperazin-1-ylethanone
CID 43611217
2-[(3S)-3-aminopiperidin-1-yl]-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
CID 67442460
1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone
CID 59686376
(4-amino-1,1-dioxothian-4-yl)-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]methanone
CID 10340371
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 10366310
1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 162334768
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride?
The IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride (CID 67442441) is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride is Cc1cccc(C)c1/C=C/C1CCN(C(=O)CN(C)C2CCOCC2)CC1.Cl.
What is the InChIKey of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride?
The InChIKey is ULIUTPJDZLVHAI-USRGLUTNSA-N. The full InChI is InChI=1S/C23H34N2O2.ClH/c1-18-5-4-6-19(2)22(18)8-7-20-9-13-25(14-10-20)23(26)17-24(3)21-11-15-27-16-12-21;/h4-8,20-21H,9-17H2,1-3H3;1H/b8-7+;.
What are the key properties of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride?
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[methyl(oxan-4-yl)amino]ethanone;hydrochloride is sourced from PubChem (CID 67442441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).