ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C20H29Cl2NO2 — CID 6446585

IUPACethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C20H29ClNO2.ClH/c1-3-24-20(23)16-22(12-7-4-8-13-22)14-11-17(2)15-18-9-5-6-10-19(18)21;/h5-6,9-11H,3-4,7-8,12-16H2,1-2H3;1H/q+1;/p-1/b17-11+;
InChIKeyBHXPBMUFPOUXAT-SJDTYFKWSA-M
MW386.36 g/mol
LogP1.40
Rot. Bonds7

About ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446585) has the molecular formula C20H29Cl2NO2 and a molecular weight of 386.36 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446585
Molecular FormulaC20H29Cl2NO2
Molecular Weight386.36 g/mol
Exact Mass385.16
IUPAC Nameethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C20H29ClNO2.ClH/c1-3-24-20(23)16-22(12-7-4-8-13-22)14-11-17(2)15-18-9-5-6-10-19(18)21;/h5-6,9-11H,3-4,7-8,12-16H2,1-2H3;1H/q+1;/p-1/b17-11+;
InChIKeyBHXPBMUFPOUXAT-SJDTYFKWSA-M
XLogP1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446585) is ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is BHXPBMUFPOUXAT-SJDTYFKWSA-M. The full InChI is InChI=1S/C20H29ClNO2.ClH/c1-3-24-20(23)16-22(12-7-4-8-13-22)14-11-17(2)15-18-9-5-6-10-19(18)21;/h5-6,9-11H,3-4,7-8,12-16H2,1-2H3;1H/q+1;/p-1/b17-11+;.
What are the key properties of ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 386.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).