N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide

C22H26N2O3 — CID 134249274

IUPACN-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCC#N)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H26N2O3/c1-14(2)19-11-17(5-6-21(19)25)12-20-15(3)9-18(10-16(20)4)27-13-22(26)24-8-7-23/h5-6,9-11,14,25H,8,12-13H2,1-4H3,(H,24,26)
InChIKeyNHTHTUJEAUWTQE-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.74
Rot. Bonds7

About N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide

N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide (PubChem CID 134249274) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
PubChem CID134249274
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
SMILESCc1cc(OCC(=O)NCC#N)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H26N2O3/c1-14(2)19-11-17(5-6-21(19)25)12-20-15(3)9-18(10-16(20)4)27-13-22(26)24-8-7-23/h5-6,9-11,14,25H,8,12-13H2,1-4H3,(H,24,26)
InChIKeyNHTHTUJEAUWTQE-UHFFFAOYSA-N
XLogP3.74
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-2-[(naphthalen-1-yl)oxy]propanamide
CID 17650443
N-[2-[7-(3-propan-2-ylphenyl)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]acetamide
CID 53238410
N-isopropyl-2-(naphthalen-1-yloxy)acetamide
CID 3661886
2-(3,4-dimethylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 807900
2-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 2177231
N-ethyl-2-(naphthalen-1-yloxy)acetamide
CID 2504498
N-ethyl-2-(4-phenylphenoxy)acetamide
CID 2550541
N-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]acetamide
CID 32490890
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
CID 155534195
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N-methylacetamide
CID 155546145
N-allyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 1566867
N-allyl-2-(2,3,5-trimethylphenoxy)acetamide
CID 2182758

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide (CID 134249274) is N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide is Cc1cc(OCC(=O)NCC#N)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
The InChIKey is NHTHTUJEAUWTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14(2)19-11-17(5-6-21(19)25)12-20-15(3)9-18(10-16(20)4)27-13-22(26)24-8-7-23/h5-6,9-11,14,25H,8,12-13H2,1-4H3,(H,24,26).
What are the key properties of N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide?
N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide has a molecular weight of 366.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide is sourced from PubChem (CID 134249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).