(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C26H27ClN2O3 — CID 100689050

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C26H27ClN2O3/c1-19-12-14-21(15-13-19)17-29(25(30)18-32-24-11-7-6-10-22(24)27)23(26(31)28-2)16-20-8-4-3-5-9-20/h3-15,23H,16-18H2,1-2H3,(H,28,31)/t23-/m0/s1
InChIKeyCORAOXVAJJZABM-QHCPKHFHSA-N
MW450.97 g/mol
LogP4.41
Rot. Bonds9

About (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100689050) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100689050
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C26H27ClN2O3/c1-19-12-14-21(15-13-19)17-29(25(30)18-32-24-11-7-6-10-22(24)27)23(26(31)28-2)16-20-8-4-3-5-9-20/h3-15,23H,16-18H2,1-2H3,(H,28,31)/t23-/m0/s1
InChIKeyCORAOXVAJJZABM-QHCPKHFHSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689334
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176805
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612145
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614761
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688607
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213879
2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619232
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133214391
(2R)-2-[benzyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665209
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100689050) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CORAOXVAJJZABM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-19-12-14-21(15-13-19)17-29(25(30)18-32-24-11-7-6-10-22(24)27)23(26(31)28-2)16-20-8-4-3-5-9-20/h3-15,23H,16-18H2,1-2H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 450.97 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).