(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide

C23H30N2O2 — CID 92646509

IUPAC(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H30N2O2/c1-4-21(27-22-15-17(2)7-8-18(22)3)23(26)24-16-19-9-11-20(12-10-19)25-13-5-6-14-25/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyGFHKYCAEDGPGSK-NRFANRHFSA-N
MW366.51 g/mol
LogP4.38
Rot. Bonds7

About (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide

(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide (PubChem CID 92646509) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
PubChem CID92646509
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H30N2O2/c1-4-21(27-22-15-17(2)7-8-18(22)3)23(26)24-16-19-9-11-20(12-10-19)25-13-5-6-14-25/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyGFHKYCAEDGPGSK-NRFANRHFSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.38
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

(2R)-2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 92685617
(2R)-2-(2,5-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100514335
(2S)-2-(2,4-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 99133351
2-(2,5-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 53282901
(2R)-2-(2-methylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 99131490
(2S)-2-(2,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 92682902
(2R)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 30386789
(2S)-2-naphthalen-2-yloxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 99951850
(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 30400873
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
2-(2,5-dimethylphenoxy)-N-(4-morpholin-4-ylphenyl)butanamide
CID 133203327
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 100600862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The IUPAC name of (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide (CID 92646509) is (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide is CC[C@H](Oc1cc(C)ccc1C)C(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The InChIKey is GFHKYCAEDGPGSK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-21(27-22-15-17(2)7-8-18(22)3)23(26)24-16-19-9-11-20(12-10-19)25-13-5-6-14-25/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide has a molecular weight of 366.51 g/mol, XLogP of 4.38, 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-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 92646509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).