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

C18H26ClNO2 — CID 95732317

IUPAC(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1C
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/t12-/m0/s1
InChIKeyXEWDAJXENGDSKR-LBPRGKRZSA-N
MW323.86 g/mol
LogP4.66
Rot. Bonds2

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

(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 95732317) 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)-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID95732317
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1C
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/t12-/m0/s1
InChIKeyXEWDAJXENGDSKR-LBPRGKRZSA-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

Analyze (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (CID 95732317) is (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1C.
What is the InChIKey of (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is XEWDAJXENGDSKR-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of (5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
(5-tert-butyl-3-chloro-2-methoxyphenyl)-[(2S)-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)-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 95732317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).