(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide

C21H34N2O2 — CID 92684252

IUPAC(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C21H34N2O2/c1-5-20(25-19-9-6-8-16(2)13-19)21(24)22-10-7-11-23-14-17(3)12-18(4)15-23/h6,8-9,13,17-18,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t17-,18-,20+/m1/s1
InChIKeyXUYKJJGQDOBIFX-GGPKGHCWSA-N
MW346.51 g/mol
LogP3.64
Rot. Bonds8

About (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide

(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide (PubChem CID 92684252) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
PubChem CID92684252
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C21H34N2O2/c1-5-20(25-19-9-6-8-16(2)13-19)21(24)22-10-7-11-23-14-17(3)12-18(4)15-23/h6,8-9,13,17-18,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t17-,18-,20+/m1/s1
InChIKeyXUYKJJGQDOBIFX-GGPKGHCWSA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
CID 28631887
(2R)-2-(2,5-dimethylphenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 99948309
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(3-methylphenoxy)acetamide
CID 47038146
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618
N-(3-methylbutyl)-2-(3-methylphenoxy)butanamide
CID 46764187
(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
CID 99952072
(2R)-2-(3-methylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 99818310
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
CID 119352114
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
(2S)-2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 95119203

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide (CID 92684252) is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is XUYKJJGQDOBIFX-GGPKGHCWSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-5-20(25-19-9-6-8-16(2)13-19)21(24)22-10-7-11-23-14-17(3)12-18(4)15-23/h6,8-9,13,17-18,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t17-,18-,20+/m1/s1.
What are the key properties of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide?
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 346.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 92684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).