N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide

C21H23NO2 — CID 90575257

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-18-10-5-6-14-20(18)24-17-8-7-16-22-21(23)15-9-13-19-11-3-2-4-12-19/h2-6,10-12,14H,9,13,15-17H2,1H3,(H,22,23)
InChIKeyHPNWGXQENVLOAR-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.52
Rot. Bonds7

About N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide

N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide (PubChem CID 90575257) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
PubChem CID90575257
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-18-10-5-6-14-20(18)24-17-8-7-16-22-21(23)15-9-13-19-11-3-2-4-12-19/h2-6,10-12,14H,9,13,15-17H2,1H3,(H,22,23)
InChIKeyHPNWGXQENVLOAR-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761
2-ethoxy-N-[4-(2-methylphenoxy)but-2-ynyl]acetamide
CID 90575160
4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
CID 90575120
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropanamide
CID 600522
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
CID 90574526
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-phenylpropanamide
CID 90579351
4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
CID 90578167

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide (CID 90575257) is N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide is Cc1ccccc1OCC#CCNC(=O)CCCc1ccccc1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide?
The InChIKey is HPNWGXQENVLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-18-10-5-6-14-20(18)24-17-8-7-16-22-21(23)15-9-13-19-11-3-2-4-12-19/h2-6,10-12,14H,9,13,15-17H2,1H3,(H,22,23).
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide has a molecular weight of 321.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide is sourced from PubChem (CID 90575257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).