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

C26H34Cl2N2O3 — CID 100596027

IUPAC(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34Cl2N2O3/c1-6-14-29-25(32)22(7-2)30(16-18-12-13-20(27)21(28)15-18)24(31)17-33-23-11-9-8-10-19(23)26(3,4)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyRWDLBRJJDVCLCY-QFIPXVFZSA-N
MW493.48 g/mol
LogP6.00
Rot. Bonds10

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

(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100596027) has the molecular formula C26H34Cl2N2O3 and a molecular weight of 493.48 g/mol. Its IUPAC name is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100596027
Molecular FormulaC26H34Cl2N2O3
Molecular Weight493.48 g/mol
Exact Mass492.19
IUPAC Name(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34Cl2N2O3/c1-6-14-29-25(32)22(7-2)30(16-18-12-13-20(27)21(28)15-18)24(31)17-33-23-11-9-8-10-19(23)26(3,4)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,29,32)/t22-/m0/s1
InChIKeyRWDLBRJJDVCLCY-QFIPXVFZSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
(2R)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100542885
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563415
(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100589803
N-butan-2-yl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132945422
N-tert-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193844
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 132725334
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132721153
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132673321
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100596027) is (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is RWDLBRJJDVCLCY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34Cl2N2O3/c1-6-14-29-25(32)22(7-2)30(16-18-12-13-20(27)21(28)15-18)24(31)17-33-23-11-9-8-10-19(23)26(3,4)5/h8-13,15,22H,6-7,14,16-17H2,1-5H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 493.48 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).