(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C21H23Cl3N2O3 — CID 100503280

IUPAC(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O3/c1-3-10-25-21(28)14(2)26(12-15-4-9-18(23)19(24)11-15)20(27)13-29-17-7-5-16(22)6-8-17/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyQVEHIGHRQPUATI-CQSZACIVSA-N
MW457.79 g/mol
LogP4.97
Rot. Bonds9

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

(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100503280) has the molecular formula C21H23Cl3N2O3 and a molecular weight of 457.79 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100503280
Molecular FormulaC21H23Cl3N2O3
Molecular Weight457.79 g/mol
Exact Mass456.08
IUPAC Name(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl3N2O3/c1-3-10-25-21(28)14(2)26(12-15-4-9-18(23)19(24)11-15)20(27)13-29-17-7-5-16(22)6-8-17/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyQVEHIGHRQPUATI-CQSZACIVSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.79
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100509556
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684694
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132665364
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132721155
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-propylpropanamide
CID 100508676
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507842
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684676
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508109
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507834
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100509662
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132672268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100503280) is (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is QVEHIGHRQPUATI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23Cl3N2O3/c1-3-10-25-21(28)14(2)26(12-15-4-9-18(23)19(24)11-15)20(27)13-29-17-7-5-16(22)6-8-17/h4-9,11,14H,3,10,12-13H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 457.79 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100503280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).