(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C22H25Cl3N2O3 — CID 100595996

IUPAC(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H25Cl3N2O3/c1-3-10-26-22(29)20(4-2)27(13-15-8-9-18(24)19(25)11-15)21(28)14-30-17-7-5-6-16(23)12-17/h5-9,11-12,20H,3-4,10,13-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyJWTALWIWMCRHGF-FQEVSTJZSA-N
MW471.81 g/mol
LogP5.36
Rot. Bonds10

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

(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100595996) has the molecular formula C22H25Cl3N2O3 and a molecular weight of 471.81 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100595996
Molecular FormulaC22H25Cl3N2O3
Molecular Weight471.81 g/mol
Exact Mass470.09
IUPAC Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H25Cl3N2O3/c1-3-10-26-22(29)20(4-2)27(13-15-8-9-18(24)19(25)11-15)21(28)14-30-17-7-5-6-16(23)12-17/h5-9,11-12,20H,3-4,10,13-14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyJWTALWIWMCRHGF-FQEVSTJZSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.81
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100589803
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100734522
2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132943422
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 100590225
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676886
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132675066
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508659
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132986839
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132677448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100595996) is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is JWTALWIWMCRHGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25Cl3N2O3/c1-3-10-26-22(29)20(4-2)27(13-15-8-9-18(24)19(25)11-15)21(28)14-30-17-7-5-6-16(23)12-17/h5-9,11-12,20H,3-4,10,13-14H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 471.81 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100595996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).