2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride

C20H30ClNO3 — CID 12636983

IUPAC2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride
SMILESCCCCOc1ccc(/C=C/C(=O)OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-2-3-16-23-19-10-7-18(8-11-19)9-12-20(22)24-17-15-21-13-5-4-6-14-21;/h7-12H,2-6,13-17H2,1H3;1H/b12-9+;
InChIKeyWDBHEJYOODPZNC-NBYYMMLRSA-N
MW367.92 g/mol
LogP4.33
Rot. Bonds9

About 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride

2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride (PubChem CID 12636983) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride
PubChem CID12636983
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Name2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride
SMILESCCCCOc1ccc(/C=C/C(=O)OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-2-3-16-23-19-10-7-18(8-11-19)9-12-20(22)24-17-15-21-13-5-4-6-14-21;/h7-12H,2-6,13-17H2,1H3;1H/b12-9+;
InChIKeyWDBHEJYOODPZNC-NBYYMMLRSA-N
XLogP4.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride (CID 12636983) is 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride is CCCCOc1ccc(/C=C/C(=O)OCCN2CCCCC2)cc1.Cl.
What is the InChIKey of 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride?
The InChIKey is WDBHEJYOODPZNC-NBYYMMLRSA-N. The full InChI is InChI=1S/C20H29NO3.ClH/c1-2-3-16-23-19-10-7-18(8-11-19)9-12-20(22)24-17-15-21-13-5-4-6-14-21;/h7-12H,2-6,13-17H2,1H3;1H/b12-9+;.
What are the key properties of 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride?
2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl (E)-3-(4-butoxyphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 12636983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).