2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane

C18H28ClNO — CID 143668889

IUPAC2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane
SMILESC.CC.CCC1CCN(c2cc(C=C=O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClNO.C2H6.CH4/c1-2-12-5-8-17(9-6-12)15-11-13(7-10-18)3-4-14(15)16;1-2;/h3-4,7,11-12H,2,5-6,8-9H2,1H3;1-2H3;1H4
InChIKeyRZQCSAFDSFOCPU-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.47
Rot. Bonds3

About 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane

2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane (PubChem CID 143668889) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane.

Molecular Properties

Compound Name2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane
PubChem CID143668889
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane
SMILESC.CC.CCC1CCN(c2cc(C=C=O)ccc2Cl)CC1
InChIInChI=1S/C15H18ClNO.C2H6.CH4/c1-2-12-5-8-17(9-6-12)15-11-13(7-10-18)3-4-14(15)16;1-2;/h3-4,7,11-12H,2,5-6,8-9H2,1H3;1-2H3;1H4
InChIKeyRZQCSAFDSFOCPU-UHFFFAOYSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane?
The IUPAC name of 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane (CID 143668889) is 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane.
What is the SMILES notation for 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane?
The canonical SMILES for 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane is C.CC.CCC1CCN(c2cc(C=C=O)ccc2Cl)CC1.
What is the InChIKey of 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane?
The InChIKey is RZQCSAFDSFOCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO.C2H6.CH4/c1-2-12-5-8-17(9-6-12)15-11-13(7-10-18)3-4-14(15)16;1-2;/h3-4,7,11-12H,2,5-6,8-9H2,1H3;1-2H3;1H4.
What are the key properties of 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane?
2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane has a molecular weight of 309.88 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(4-ethylpiperidin-1-yl)phenyl]ethenone;ethane;methane is sourced from PubChem (CID 143668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).