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

C21H34N2O3 — CID 28631887

IUPAC(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)NCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H34N2O3/c1-5-20(26-19-9-6-8-18(13-19)25-4)21(24)22-10-7-11-23-14-16(2)12-17(3)15-23/h6,8-9,13,16-17,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyRGPWJQRNVGIHFY-QKLQHJQFSA-N
MW362.51 g/mol
LogP3.34
Rot. Bonds9

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

(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide (PubChem CID 28631887) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
PubChem CID28631887
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(OC)c1)C(=O)NCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H34N2O3/c1-5-20(26-19-9-6-8-18(13-19)25-4)21(24)22-10-7-11-23-14-16(2)12-17(3)15-23/h6,8-9,13,16-17,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyRGPWJQRNVGIHFY-QKLQHJQFSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
CID 92684252
(2R)-2-(2,5-dimethylphenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 99948309
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
(2R)-2-(3-methoxyphenoxy)-N-pentylbutanamide
CID 92683293
2-(3-methoxyphenoxy)-N-(3-methylbutyl)butanamide
CID 43909571
(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
CID 99952072
N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenoxy)butanamide
CID 43904679
2-(2,5-dimethoxyphenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 78879562
(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
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide?
The IUPAC name of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide (CID 28631887) is (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide?
The canonical SMILES for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide is CC[C@H](Oc1cccc(OC)c1)C(=O)NCCCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide?
The InChIKey is RGPWJQRNVGIHFY-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-5-20(26-19-9-6-8-18(13-19)25-4)21(24)22-10-7-11-23-14-16(2)12-17(3)15-23/h6,8-9,13,16-17,20H,5,7,10-12,14-15H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1.
What are the key properties of (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide?
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide has a molecular weight of 362.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide is sourced from PubChem (CID 28631887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).