(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

C26H36N2O2 — CID 125044052

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C26H36N2O2/c1-6-24(30-25-16-18(2)9-10-20(25)4)26(29)27-21(5)22-11-13-23(14-12-22)28-15-7-8-19(3)17-28/h9-14,16,19,21,24H,6-8,15,17H2,1-5H3,(H,27,29)/t19-,21+,24-/m0/s1
InChIKeyVYPHDNNYUSYLNM-LEEZEASISA-N
MW408.59 g/mol
LogP5.57
Rot. Bonds7

About (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (PubChem CID 125044052) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
PubChem CID125044052
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1
InChIInChI=1S/C26H36N2O2/c1-6-24(30-25-16-18(2)9-10-20(25)4)26(29)27-21(5)22-11-13-23(14-12-22)28-15-7-8-19(3)17-28/h9-14,16,19,21,24H,6-8,15,17H2,1-5H3,(H,27,29)/t19-,21+,24-/m0/s1
InChIKeyVYPHDNNYUSYLNM-LEEZEASISA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,4-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044572
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044759
(2S)-2-(3-methoxyphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125043999
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 132669057
(2R)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 125063920
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043996
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-phenylethyl]butanamide
CID 28564545
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93487474
(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 92676689
(2R)-2-(2,5-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100514335
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (CID 125044052) is (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)N[C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
The InChIKey is VYPHDNNYUSYLNM-LEEZEASISA-N. The full InChI is InChI=1S/C26H36N2O2/c1-6-24(30-25-16-18(2)9-10-20(25)4)26(29)27-21(5)22-11-13-23(14-12-22)28-15-7-8-19(3)17-28/h9-14,16,19,21,24H,6-8,15,17H2,1-5H3,(H,27,29)/t19-,21+,24-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide has a molecular weight of 408.59 g/mol, XLogP of 5.57, 7 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-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is sourced from PubChem (CID 125044052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).