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

C21H30N2O2 — CID 59686376

IUPAC1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone
SMILESCc1ccccc1/C=C/C1CCN(C(=O)CN2CCCOCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-18-5-2-3-6-20(18)8-7-19-9-12-23(13-10-19)21(24)17-22-11-4-15-25-16-14-22/h2-3,5-8,19H,4,9-17H2,1H3/b8-7+
InChIKeyGORVARBLNNRMKF-BQYQJAHWSA-N
MW342.48 g/mol
LogP2.97
Rot. Bonds4

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

1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone (PubChem CID 59686376) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone
PubChem CID59686376
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone
SMILESCc1ccccc1/C=C/C1CCN(C(=O)CN2CCCOCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-18-5-2-3-6-20(18)8-7-19-9-12-23(13-10-19)21(24)17-22-11-4-15-25-16-14-22/h2-3,5-8,19H,4,9-17H2,1H3/b8-7+
InChIKeyGORVARBLNNRMKF-BQYQJAHWSA-N
XLogP2.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[(E)-2-(2-bromophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686441
1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 162334768
1-[4-[(E)-2-(2-fluorophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686471
1-[4-[(E)-2-(2-fluorophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162339607
1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 67444746
3-[(E)-2-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]ethenyl]benzamide
CID 59686453
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162336897
1-[4-[(E)-2-(3-bromophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686398
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686356
4-[(E)-2-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]ethenyl]benzamide
CID 59686459
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 10000480

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone (CID 59686376) is 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone is Cc1ccccc1/C=C/C1CCN(C(=O)CN2CCCOCC2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone?
The InChIKey is GORVARBLNNRMKF-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-18-5-2-3-6-20(18)8-7-19-9-12-23(13-10-19)21(24)17-22-11-4-15-25-16-14-22/h2-3,5-8,19H,4,9-17H2,1H3/b8-7+.
What are the key properties of 1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone?
1-[4-[(E)-2-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone has a molecular weight of 342.48 g/mol, XLogP of 2.97, 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-(2-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 59686376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).