(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide

C20H22N2O2 — CID 94019220

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C20H22N2O2/c1-13-11-14(2)15(3)19(12-13)24-16(4)20(23)22-18-7-5-17(6-8-18)9-10-21/h5-8,11-12,16H,9H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyWZQDRXXURQATBE-INIZCTEOSA-N
MW322.41 g/mol
LogP4.08
Rot. Bonds5

About (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide

(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide (PubChem CID 94019220) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
PubChem CID94019220
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C20H22N2O2/c1-13-11-14(2)15(3)19(12-13)24-16(4)20(23)22-18-7-5-17(6-8-18)9-10-21/h5-8,11-12,16H,9H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyWZQDRXXURQATBE-INIZCTEOSA-N
XLogP4.08
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[4-(cyanomethyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 28957353
N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993
(2S)-N-(4-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94019096
(2R)-N-(3-chloro-4-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 99952466
(2R)-N-(3,4-difluorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 38261962
(2R)-N-[4-(diethylsulfamoyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 94028048
(2R)-N-ethyl-2-(2,3,5-trimethylphenoxy)propanamide
CID 28631725
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
(2R)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016158
(2S)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016157
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
CID 28578411
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 43910232

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide (CID 94019220) is (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide is Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The InChIKey is WZQDRXXURQATBE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13-11-14(2)15(3)19(12-13)24-16(4)20(23)22-18-7-5-17(6-8-18)9-10-21/h5-8,11-12,16H,9H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide?
(2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide has a molecular weight of 322.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide is sourced from PubChem (CID 94019220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).