(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

C20H26N2O3 — CID 50976783

IUPAC(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCc1ccc(OCCN(C)C(=O)[C@@H](N)Cc2ccc(O)cc2)c(C)c1
InChIInChI=1S/C20H26N2O3/c1-14-4-9-19(15(2)12-14)25-11-10-22(3)20(24)18(21)13-16-5-7-17(23)8-6-16/h4-9,12,18,23H,10-11,13,21H2,1-3H3/t18-/m0/s1
InChIKeyQQEDCRWKJUUXRA-SFHVURJKSA-N
MW342.44 g/mol
LogP2.42
Rot. Bonds7

About (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide (PubChem CID 50976783) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
PubChem CID50976783
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCc1ccc(OCCN(C)C(=O)[C@@H](N)Cc2ccc(O)cc2)c(C)c1
InChIInChI=1S/C20H26N2O3/c1-14-4-9-19(15(2)12-14)25-11-10-22(3)20(24)18(21)13-16-5-7-17(23)8-6-16/h4-9,12,18,23H,10-11,13,21H2,1-3H3/t18-/m0/s1
InChIKeyQQEDCRWKJUUXRA-SFHVURJKSA-N
XLogP2.42
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581
(2S)-2-amino-N-(3-hydroxybutyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104869224
2-amino-N-(5-hydroxypentyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 107199354
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 54869692
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-hydroxypropyl)-N-methylpropanamide
CID 55060692
2-amino-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893046
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893468
(2R)-2-amino-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905584
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 54869691
(2R)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 104905132
(2S)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 79379558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide (CID 50976783) is (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide is Cc1ccc(OCCN(C)C(=O)[C@@H](N)Cc2ccc(O)cc2)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The InChIKey is QQEDCRWKJUUXRA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-4-9-19(15(2)12-14)25-11-10-22(3)20(24)18(21)13-16-5-7-17(23)8-6-16/h4-9,12,18,23H,10-11,13,21H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
(2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide has a molecular weight of 342.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 50976783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).