2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide

C22H25NO2 — CID 22976427

IUPAC2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
SMILESCCC(C)C(=O)NCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-18(2)22(24)23-16-7-17-25-21-14-12-20(13-15-21)11-10-19-8-5-4-6-9-19/h4-6,8-9,12-15,18H,3,7,16-17H2,1-2H3,(H,23,24)
InChIKeyRNGXIZMBPVRSGF-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.02
Rot. Bonds7

About 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide

2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide (PubChem CID 22976427) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
PubChem CID22976427
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide
SMILESCCC(C)C(=O)NCCCOc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO2/c1-3-18(2)22(24)23-16-7-17-25-21-14-12-20(13-15-21)11-10-19-8-5-4-6-9-19/h4-6,8-9,12-15,18H,3,7,16-17H2,1-2H3,(H,23,24)
InChIKeyRNGXIZMBPVRSGF-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089
N-[3-(4-fluorophenoxy)propyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110307321
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
2-(3-phenoxypropylamino)-N-propylpropanamide
CID 60695598
3-methyl-N-(2-phenoxyethyl)-2-phenylpentanamide
CID 112794606
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
N-butyl-3-phenylprop-2-ynamide
CID 141247412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide (CID 22976427) is 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide is CCC(C)C(=O)NCCCOc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide?
The InChIKey is RNGXIZMBPVRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-18(2)22(24)23-16-7-17-25-21-14-12-20(13-15-21)11-10-19-8-5-4-6-9-19/h4-6,8-9,12-15,18H,3,7,16-17H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide?
2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide has a molecular weight of 335.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-(2-phenylethynyl)phenoxy]propyl]butanamide is sourced from PubChem (CID 22976427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).