(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one

C21H33NO2 — CID 58368973

IUPAC(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)C1CCN(Cc2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C21H33NO2/c1-6-16(4)21(23)17-9-11-22(12-10-17)14-19-13-18(15(2)3)7-8-20(19)24-5/h7-8,13,15-17H,6,9-12,14H2,1-5H3/t16-/m0/s1
InChIKeyIHOIYSLARXOUDI-INIZCTEOSA-N
MW331.50 g/mol
LogP4.65
Rot. Bonds7

About (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one

(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one (PubChem CID 58368973) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
PubChem CID58368973
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)C1CCN(Cc2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C21H33NO2/c1-6-16(4)21(23)17-9-11-22(12-10-17)14-19-13-18(15(2)3)7-8-20(19)24-5/h7-8,13,15-17H,6,9-12,14H2,1-5H3/t16-/m0/s1
InChIKeyIHOIYSLARXOUDI-INIZCTEOSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one 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 (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one (CID 58368973) is (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one is CC[C@H](C)C(=O)C1CCN(Cc2cc(C(C)C)ccc2OC)CC1.
What is the InChIKey of (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one?
The InChIKey is IHOIYSLARXOUDI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33NO2/c1-6-16(4)21(23)17-9-11-22(12-10-17)14-19-13-18(15(2)3)7-8-20(19)24-5/h7-8,13,15-17H,6,9-12,14H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one?
(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one has a molecular weight of 331.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one is sourced from PubChem (CID 58368973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).