(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

C16H21NO3 — CID 42229566

IUPAC(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(OCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H21NO3/c18-16(19)9-6-14-4-7-15(8-5-14)20-13-12-17-10-2-1-3-11-17/h4-9H,1-3,10-13H2,(H,18,19)/b9-6+
InChIKeyAKFQPFVAWXTYPU-RMKNXTFCSA-N
MW275.35 g/mol
LogP-0.10
Rot. Bonds6

About (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate

(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (PubChem CID 42229566) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
PubChem CID42229566
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(OCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H21NO3/c18-16(19)9-6-14-4-7-15(8-5-14)20-13-12-17-10-2-1-3-11-17/h4-9H,1-3,10-13H2,(H,18,19)/b9-6+
InChIKeyAKFQPFVAWXTYPU-RMKNXTFCSA-N
XLogP-0.10
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 5-0.10
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

(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
(E)-3-[3-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]prop-2-enoate
CID 39102880
(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
CID 39102169
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 53456323
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate
CID 22299135
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate (CID 42229566) is (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(OCC[NH+]2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
The InChIKey is AKFQPFVAWXTYPU-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(19)9-6-14-4-7-15(8-5-14)20-13-12-17-10-2-1-3-11-17/h4-9H,1-3,10-13H2,(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate?
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42229566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).