ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate

C21H34ClNO3 — CID 156792010

IUPACethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate
SMILESCC.CCOC(=O)c1ccc(OC(C)C2CCCCN2CC)cc1CCl
InChIInChI=1S/C19H28ClNO3.C2H6/c1-4-21-11-7-6-8-18(21)14(3)24-16-9-10-17(15(12-16)13-20)19(22)23-5-2;1-2/h9-10,12,14,18H,4-8,11,13H2,1-3H3;1-2H3
InChIKeyTYFWIZZDIOKQAO-UHFFFAOYSA-N
MW383.96 g/mol
LogP5.27
Rot. Bonds7

About ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate

ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate (PubChem CID 156792010) has the molecular formula C21H34ClNO3 and a molecular weight of 383.96 g/mol. Its IUPAC name is ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate
PubChem CID156792010
Molecular FormulaC21H34ClNO3
Molecular Weight383.96 g/mol
Exact Mass383.22
IUPAC Nameethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate
SMILESCC.CCOC(=O)c1ccc(OC(C)C2CCCCN2CC)cc1CCl
InChIInChI=1S/C19H28ClNO3.C2H6/c1-4-21-11-7-6-8-18(21)14(3)24-16-9-10-17(15(12-16)13-20)19(22)23-5-2;1-2/h9-10,12,14,18H,4-8,11,13H2,1-3H3;1-2H3
InChIKeyTYFWIZZDIOKQAO-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.96
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate?
The IUPAC name of ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate (CID 156792010) is ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate.
What is the SMILES notation for ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate?
The canonical SMILES for ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate is CC.CCOC(=O)c1ccc(OC(C)C2CCCCN2CC)cc1CCl.
What is the InChIKey of ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate?
The InChIKey is TYFWIZZDIOKQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO3.C2H6/c1-4-21-11-7-6-8-18(21)14(3)24-16-9-10-17(15(12-16)13-20)19(22)23-5-2;1-2/h9-10,12,14,18H,4-8,11,13H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate?
ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate has a molecular weight of 383.96 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(chloromethyl)-4-[1-(1-ethylpiperidin-2-yl)ethoxy]benzoate is sourced from PubChem (CID 156792010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).