N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C26H26N2O2 — CID 5303014

IUPACN-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C26H26N2O2/c1-18(2)23-13-8-19(3)16-25(23)30-17-21-6-4-5-7-24(21)26(29)28-22-11-9-20(10-12-22)14-15-27/h4-13,16,18H,14,17H2,1-3H3,(H,28,29)
InChIKeyVEMSYPZPKDPLHL-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.02
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 5303014) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
PubChem CID5303014
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C26H26N2O2/c1-18(2)23-13-8-19(3)16-25(23)30-17-21-6-4-5-7-24(21)26(29)28-22-11-9-20(10-12-22)14-15-27/h4-13,16,18H,14,17H2,1-3H3,(H,28,29)
InChIKeyVEMSYPZPKDPLHL-UHFFFAOYSA-N
XLogP6.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 5302994
N-[4-(cyanomethyl)phenyl]-2-fluoro-5-methylbenzamide
CID 62515692
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
CID 2229918
N-(2-acetylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7948552
N-(4-cyanophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 921044
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 22688609
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]-N-phenylbenzamide
CID 8866379
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19346335
2-cyano-N-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methyl]acetamide
CID 22681411

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 5303014) is N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The InChIKey is VEMSYPZPKDPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18(2)23-13-8-19(3)16-25(23)30-17-21-6-4-5-7-24(21)26(29)28-22-11-9-20(10-12-22)14-15-27/h4-13,16,18H,14,17H2,1-3H3,(H,28,29).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 5303014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).