N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

C22H25NO3S — CID 90575655

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCOc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C22H25NO3S/c1-17(2)27-19-12-10-18(11-13-19)16-22(24)23-14-6-7-15-26-21-9-5-4-8-20(21)25-3/h4-5,8-13,17H,14-16H2,1-3H3,(H,23,24)
InChIKeyLLYNFOXBHFQPIY-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.94
Rot. Bonds8

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 90575655) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID90575655
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCOc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1
InChIInChI=1S/C22H25NO3S/c1-17(2)27-19-12-10-18(11-13-19)16-22(24)23-14-6-7-15-26-21-9-5-4-8-20(21)25-3/h4-5,8-13,17H,14-16H2,1-3H3,(H,23,24)
InChIKeyLLYNFOXBHFQPIY-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 121131582
N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 96663358
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90598039
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3,3-dimethylbutanamide
CID 90575523
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
5-bromo-N-[4-(2-methoxyphenoxy)but-2-ynyl]furan-2-carboxamide
CID 71802916
N-[4-(2-methoxyphenoxy)but-2-ynyl]pent-4-enamide
CID 71802876
2-(4-ethoxyphenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 90575591
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
2-(4-fluorophenoxy)-N-[4-(2-methoxyphenoxy)but-2-ynyl]acetamide
CID 71802909
N-(2-methylpropyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 110771379

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 90575655) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is COc1ccccc1OCC#CCNC(=O)Cc1ccc(SC(C)C)cc1.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is LLYNFOXBHFQPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17(2)27-19-12-10-18(11-13-19)16-22(24)23-14-6-7-15-26-21-9-5-4-8-20(21)25-3/h4-5,8-13,17H,14-16H2,1-3H3,(H,23,24).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 383.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 90575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).