2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide

C21H27NO2 — CID 43905383

IUPAC2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-20(24-19-13-12-16(2)17(3)15-19)21(23)22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20H,4,8,11,14H2,1-3H3,(H,22,23)
InChIKeyXMCZJPUWLSAOQU-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.21
Rot. Bonds8

About 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide

2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide (PubChem CID 43905383) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
PubChem CID43905383
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-20(24-19-13-12-16(2)17(3)15-19)21(23)22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20H,4,8,11,14H2,1-3H3,(H,22,23)
InChIKeyXMCZJPUWLSAOQU-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,4-dimethylphenoxy)-N-[3-(2-methoxyphenyl)propyl]butanamide
CID 94015813
(2S)-2-(4-fluorophenoxy)-N-(3-phenylpropyl)butanamide
CID 99952431
2-(4-chlorophenoxy)-N-(3-phenylpropyl)butanamide
CID 132651550
(2S)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683628
(2R)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683627
2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377
2-(3,4-dimethylphenoxy)-N-(2-phenoxyethyl)butanamide
CID 133240011
N-[3-(3-methylphenyl)propyl]-2-naphthalen-2-yloxybutanamide
CID 46764115
(2S)-2-(3,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 94016048
(2R)-2-(3,4-dimethylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 94019474
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide
CID 94018440

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide (CID 43905383) is 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide is CCC(Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide?
The InChIKey is XMCZJPUWLSAOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-20(24-19-13-12-16(2)17(3)15-19)21(23)22-14-8-11-18-9-6-5-7-10-18/h5-7,9-10,12-13,15,20H,4,8,11,14H2,1-3H3,(H,22,23).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide?
2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide has a molecular weight of 325.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 43905383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).