(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide

C21H25ClN2O3 — CID 100616464

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C21H25ClN2O3/c1-14-8-9-19(10-15(14)2)27-13-20(25)24(16(3)21(26)23-4)12-17-6-5-7-18(22)11-17/h5-11,16H,12-13H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyJTRFBAAGUPRKBG-INIZCTEOSA-N
MW388.90 g/mol
LogP3.50
Rot. Bonds7

About (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100616464) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100616464
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C21H25ClN2O3/c1-14-8-9-19(10-15(14)2)27-13-20(25)24(16(3)21(26)23-4)12-17-6-5-7-18(22)11-17/h5-11,16H,12-13H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyJTRFBAAGUPRKBG-INIZCTEOSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198430
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100617677
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100616980
2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methylpropanamide
CID 132763129
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552425
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133234180
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132611712
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100706569
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100620282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide (CID 100616464) is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is JTRFBAAGUPRKBG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14-8-9-19(10-15(14)2)27-13-20(25)24(16(3)21(26)23-4)12-17-6-5-7-18(22)11-17/h5-11,16H,12-13H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 388.90 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100616464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).