(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide

C24H30Cl2N2O3 — CID 100589584

IUPAC(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H30Cl2N2O3/c1-5-11-27-24(30)21(6-2)28(14-18-8-9-19(25)13-20(18)26)23(29)15-31-22-10-7-16(3)12-17(22)4/h7-10,12-13,21H,5-6,11,14-15H2,1-4H3,(H,27,30)/t21-/m0/s1
InChIKeyZTSQHJZPCGMYLJ-NRFANRHFSA-N
MW465.42 g/mol
LogP5.32
Rot. Bonds10

About (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 100589584) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID100589584
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H30Cl2N2O3/c1-5-11-27-24(30)21(6-2)28(14-18-8-9-19(25)13-20(18)26)23(29)15-31-22-10-7-16(3)12-17(22)4/h7-10,12-13,21H,5-6,11,14-15H2,1-4H3,(H,27,30)/t21-/m0/s1
InChIKeyZTSQHJZPCGMYLJ-NRFANRHFSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132721009
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 100725323
2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676634
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549736
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715453
(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100688439
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]butanamide
CID 132724884
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588010
(2R)-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylbutanamide
CID 100588153
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100589545
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide (CID 100589584) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)cc1C.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is ZTSQHJZPCGMYLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3/c1-5-11-27-24(30)21(6-2)28(14-18-8-9-19(25)13-20(18)26)23(29)15-31-22-10-7-16(3)12-17(22)4/h7-10,12-13,21H,5-6,11,14-15H2,1-4H3,(H,27,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 465.42 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100589584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).