(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide

C22H26Cl2N2O3 — CID 100509556

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-11-25-22(28)16(3)26(13-17-7-10-19(23)20(24)12-17)21(27)14-29-18-8-5-15(2)6-9-18/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyDNFGXYZHPMZNRU-INIZCTEOSA-N
MW437.37 g/mol
LogP4.62
Rot. Bonds9

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 100509556) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID100509556
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C22H26Cl2N2O3/c1-4-11-25-22(28)16(3)26(13-17-7-10-19(23)20(24)12-17)21(27)14-29-18-8-5-15(2)6-9-18/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyDNFGXYZHPMZNRU-INIZCTEOSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100503280
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684694
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132721155
(2R)-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100529286
2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132661921
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100509662
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132680257
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132665364
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propylpropanamide
CID 100508676
2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132667228
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propylpropanamide
CID 132670462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide (CID 100509556) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is DNFGXYZHPMZNRU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-4-11-25-22(28)16(3)26(13-17-7-10-19(23)20(24)12-17)21(27)14-29-18-8-5-15(2)6-9-18/h5-10,12,16H,4,11,13-14H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 437.37 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100509556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).