[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride

C23H28ClNO2 — CID 6435799

IUPAC[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride
SMILESO=C(/C=C/c1ccccc1)OC(C[NH+]1CCCCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H27NO2.ClH/c25-23(16-15-20-11-5-3-6-12-20)26-22(21-13-7-4-8-14-21)19-24-17-9-1-2-10-18-24;/h3-8,11-16,22H,1-2,9-10,17-19H2;1H/b16-15+;
InChIKeyATLAUKRWMLXXLX-GEEYTBSJSA-N
MW385.94 g/mol
LogP0.45
Rot. Bonds6

About [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride

[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride (PubChem CID 6435799) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride.

Molecular Properties

Compound Name[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride
PubChem CID6435799
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride
SMILESO=C(/C=C/c1ccccc1)OC(C[NH+]1CCCCCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H27NO2.ClH/c25-23(16-15-20-11-5-3-6-12-20)26-22(21-13-7-4-8-14-21)19-24-17-9-1-2-10-18-24;/h3-8,11-16,22H,1-2,9-10,17-19H2;1H/b16-15+;
InChIKeyATLAUKRWMLXXLX-GEEYTBSJSA-N
XLogP0.45
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-phenylprop-2-enoate
CID 9415418
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067040
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride?
The IUPAC name of [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride (CID 6435799) is [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride.
What is the SMILES notation for [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride?
The canonical SMILES for [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride is O=C(/C=C/c1ccccc1)OC(C[NH+]1CCCCCC1)c1ccccc1.[Cl-].
What is the InChIKey of [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride?
The InChIKey is ATLAUKRWMLXXLX-GEEYTBSJSA-N. The full InChI is InChI=1S/C23H27NO2.ClH/c25-23(16-15-20-11-5-3-6-12-20)26-22(21-13-7-4-8-14-21)19-24-17-9-1-2-10-18-24;/h3-8,11-16,22H,1-2,9-10,17-19H2;1H/b16-15+;.
What are the key properties of [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride?
[2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride has a molecular weight of 385.94 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-ium-1-yl)-1-phenylethyl] (E)-3-phenylprop-2-enoate chloride is sourced from PubChem (CID 6435799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).