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

C22H36N2O2 — CID 99948161

IUPAC(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c1
InChIInChI=1S/C22H36N2O2/c1-15-11-18(4)19(5)21(12-15)26-20(6)22(25)23-8-7-9-24-13-16(2)10-17(3)14-24/h11-12,16-17,20H,7-10,13-14H2,1-6H3,(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyKMSXHIJLYUFSCZ-HLIPFELVSA-N
MW360.54 g/mol
LogP3.86
Rot. Bonds7

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

(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide (PubChem CID 99948161) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide
PubChem CID99948161
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c1
InChIInChI=1S/C22H36N2O2/c1-15-11-18(4)19(5)21(12-15)26-20(6)22(25)23-8-7-9-24-13-16(2)10-17(3)14-24/h11-12,16-17,20H,7-10,13-14H2,1-6H3,(H,23,25)/t16-,17-,20+/m1/s1
InChIKeyKMSXHIJLYUFSCZ-HLIPFELVSA-N
XLogP3.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.86
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

(2R)-2-(2,5-dimethylphenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 99948309
3,5-dimethyl-1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine;oxalic acid
CID 2934212
(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
CID 99952072
(3R,5S)-3,5-dimethyl-1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine
CID 2181589
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
(2S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 28636355
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-phenylmethoxypropanamide
CID 98774084
(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
CID 92684252
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2,5-dimethylbenzamide
CID 100532484
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide (CID 99948161) is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide is Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)c1.
What is the InChIKey of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The InChIKey is KMSXHIJLYUFSCZ-HLIPFELVSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-15-11-18(4)19(5)21(12-15)26-20(6)22(25)23-8-7-9-24-13-16(2)10-17(3)14-24/h11-12,16-17,20H,7-10,13-14H2,1-6H3,(H,23,25)/t16-,17-,20+/m1/s1.
What are the key properties of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide?
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(2,3,5-trimethylphenoxy)propanamide has a molecular weight of 360.54 g/mol, XLogP of 3.86, 7 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-(2,3,5-trimethylphenoxy)propanamide is sourced from PubChem (CID 99948161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).