2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C19H28NO4+ — CID 167315223

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)c1
InChIInChI=1S/C19H27NO4/c1-19(2,15-9-11-20-12-10-15)24-18(21)8-5-14-13-16(22-3)6-7-17(14)23-4/h5-8,13,15,20H,9-12H2,1-4H3/p+1/b8-5+
InChIKeyVTYFJCBWWOOWEB-VMPITWQZSA-O
MW334.44 g/mol
LogP2.01
Rot. Bonds6

About 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 167315223) has the molecular formula C19H28NO4+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID167315223
Molecular FormulaC19H28NO4+
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)c1
InChIInChI=1S/C19H27NO4/c1-19(2,15-9-11-20-12-10-15)24-18(21)8-5-14-13-16(22-3)6-7-17(14)23-4/h5-8,13,15,20H,9-12H2,1-4H3/p+1/b8-5+
InChIKeyVTYFJCBWWOOWEB-VMPITWQZSA-O
XLogP2.01
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 167316288
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
tert-butyl (E)-3-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enoate
CID 133053467
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 167315528
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
2-(2-iodoethenyl)-1,4-dimethoxybenzene
CID 57364234
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 167315223) is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VTYFJCBWWOOWEB-VMPITWQZSA-O. The full InChI is InChI=1S/C19H27NO4/c1-19(2,15-9-11-20-12-10-15)24-18(21)8-5-14-13-16(22-3)6-7-17(14)23-4/h5-8,13,15,20H,9-12H2,1-4H3/p+1/b8-5+.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 334.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 167315223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).