(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide

C22H25N3O2 — CID 92683728

IUPAC(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C22H25N3O2/c1-4-21(27-20-7-5-6-16(2)14-20)22(26)24-15-18-8-10-19(11-9-18)25-13-12-23-17(25)3/h5-14,21H,4,15H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyJGSHXDBESIZAGH-NRFANRHFSA-N
MW363.46 g/mol
LogP3.96
Rot. Bonds7

About (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide

(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide (PubChem CID 92683728) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide
PubChem CID92683728
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1
InChIInChI=1S/C22H25N3O2/c1-4-21(27-20-7-5-6-16(2)14-20)22(26)24-15-18-8-10-19(11-9-18)25-13-12-23-17(25)3/h5-14,21H,4,15H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyJGSHXDBESIZAGH-NRFANRHFSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-2-(3-methylphenoxy)butanamide
CID 99131487
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210880
(2S)-2-(3-methoxyphenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92676020
2-(3-methylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 43904963
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylphenoxy)butanamide
CID 46769433
N-[(2,5-diethylphenyl)methyl]-2-(3-methylphenoxy)butanamide
CID 133162435
(2S)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 92675979
(2R)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonylanilino)butanamide
CID 92759036
(2R)-2-(4-chlorophenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92650949
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
2-(3,5-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 53288985
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide (CID 92683728) is (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccc(-n2ccnc2C)cc1.
What is the InChIKey of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is JGSHXDBESIZAGH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-21(27-20-7-5-6-16(2)14-20)22(26)24-15-18-8-10-19(11-9-18)25-13-12-23-17(25)3/h5-14,21H,4,15H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide?
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 363.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 92683728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).