1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride

C21H31ClN2O2 — CID 162334768

IUPAC1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
SMILESCc1ccc(/C=C/C2CCN(C(=O)CN3CCCOCC3)CC2)cc1.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-18-3-5-19(6-4-18)7-8-20-9-12-23(13-10-20)21(24)17-22-11-2-15-25-16-14-22;/h3-8,20H,2,9-17H2,1H3;1H/b8-7+;
InChIKeyVMJXZXDTDYIBDZ-USRGLUTNSA-N
MW378.94 g/mol
LogP3.39
Rot. Bonds4

About 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride

1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride (PubChem CID 162334768) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
PubChem CID162334768
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
SMILESCc1ccc(/C=C/C2CCN(C(=O)CN3CCCOCC3)CC2)cc1.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-18-3-5-19(6-4-18)7-8-20-9-12-23(13-10-20)21(24)17-22-11-2-15-25-16-14-22;/h3-8,20H,2,9-17H2,1H3;1H/b8-7+;
InChIKeyVMJXZXDTDYIBDZ-USRGLUTNSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride (CID 162334768) is 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride is Cc1ccc(/C=C/C2CCN(C(=O)CN3CCCOCC3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride?
The InChIKey is VMJXZXDTDYIBDZ-USRGLUTNSA-N. The full InChI is InChI=1S/C21H30N2O2.ClH/c1-18-3-5-19(6-4-18)7-8-20-9-12-23(13-10-20)21(24)17-22-11-2-15-25-16-14-22;/h3-8,20H,2,9-17H2,1H3;1H/b8-7+;.
What are the key properties of 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride?
1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride has a molecular weight of 378.94 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 162334768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).