(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone

C18H26ClNO2 — CID 50882740

IUPAC(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCCC1C
InChIInChI=1S/C18H26ClNO2/c1-12-8-6-7-9-20(12)17(21)14-10-13(18(2,3)4)11-15(19)16(14)22-5/h10-12H,6-9H2,1-5H3
InChIKeyXEWDAJXENGDSKR-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.66
Rot. Bonds2

About (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone

(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 50882740) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID50882740
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCCC1C
InChIInChI=1S/C18H26ClNO2/c1-12-8-6-7-9-20(12)17(21)14-10-13(18(2,3)4)11-15(19)16(14)22-5/h10-12H,6-9H2,1-5H3
InChIKeyXEWDAJXENGDSKR-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone (CID 50882740) is (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone is COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCCC1C.
What is the InChIKey of (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is XEWDAJXENGDSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-12-8-6-7-9-20(12)17(21)14-10-13(18(2,3)4)11-15(19)16(14)22-5/h10-12H,6-9H2,1-5H3.
What are the key properties of (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone?
(5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 323.86 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-chloro-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 50882740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).