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

C22H36N2O2 — CID 125042983

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@H](CC)Oc1cc(C)ccc1C
InChIInChI=1S/C22H36N2O2/c1-5-19-10-7-8-14-24(19)15-9-13-23-22(25)20(6-2)26-21-16-17(3)11-12-18(21)4/h11-12,16,19-20H,5-10,13-15H2,1-4H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyHTGICZVNLJPYDU-UXHICEINSA-N
MW360.54 g/mol
LogP4.23
Rot. Bonds9

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

(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide (PubChem CID 125042983) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
PubChem CID125042983
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@H](CC)Oc1cc(C)ccc1C
InChIInChI=1S/C22H36N2O2/c1-5-19-10-7-8-14-24(19)15-9-13-23-22(25)20(6-2)26-21-16-17(3)11-12-18(21)4/h11-12,16,19-20H,5-10,13-15H2,1-4H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyHTGICZVNLJPYDU-UXHICEINSA-N
XLogP4.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.23
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-pyrrolidin-1-ylpropyl)butanamide
CID 30386789
(2S)-2-(2,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 93486474
N-(cyclohexylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 133240165
(2R)-2-(2,5-dimethylphenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 99948309
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100744322
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43895236
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 92646509
2-(2,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 53284304
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
(2R)-2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 92685617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide (CID 125042983) is (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide is CC[C@@H]1CCCCN1CCCNC(=O)[C@H](CC)Oc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide?
The InChIKey is HTGICZVNLJPYDU-UXHICEINSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-5-19-10-7-8-14-24(19)15-9-13-23-22(25)20(6-2)26-21-16-17(3)11-12-18(21)4/h11-12,16,19-20H,5-10,13-15H2,1-4H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide has a molecular weight of 360.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide is sourced from PubChem (CID 125042983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).