2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate

C20H30NO3+ — CID 167316288

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C20H29NO3/c1-4-15-23-18-8-5-16(6-9-18)7-10-19(22)24-20(2,3)17-11-13-21-14-12-17/h5-10,17,21H,4,11-15H2,1-3H3/p+1/b10-7+
InChIKeyGUOKSICKZBUBPP-JXMROGBWSA-O
MW332.46 g/mol
LogP2.78
Rot. Bonds7

About 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 167316288) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID167316288
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C20H29NO3/c1-4-15-23-18-8-5-16(6-9-18)7-10-19(22)24-20(2,3)17-11-13-21-14-12-17/h5-10,17,21H,4,11-15H2,1-3H3/p+1/b10-7+
InChIKeyGUOKSICKZBUBPP-JXMROGBWSA-O
XLogP2.78
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)prop-2-enoate
CID 167314878
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 167315223
2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155075688
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
CID 155605294
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
2-piperidin-1-ium-4-ylpropan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 167315528

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate (CID 167316288) is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is GUOKSICKZBUBPP-JXMROGBWSA-O. The full InChI is InChI=1S/C20H29NO3/c1-4-15-23-18-8-5-16(6-9-18)7-10-19(22)24-20(2,3)17-11-13-21-14-12-17/h5-10,17,21H,4,11-15H2,1-3H3/p+1/b10-7+.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 332.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 167316288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).