2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C23H27Cl3N2O3 — CID 132986036

IUPAC2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27Cl3N2O3/c1-5-21(23(30)27-14(2)3)28(12-16-6-8-19(25)20(26)11-16)22(29)13-31-17-7-9-18(24)15(4)10-17/h6-11,14,21H,5,12-13H2,1-4H3,(H,27,30)
InChIKeyMYHRUFAKJIMQIH-UHFFFAOYSA-N
MW485.84 g/mol
LogP5.67
Rot. Bonds9

About 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132986036) has the molecular formula C23H27Cl3N2O3 and a molecular weight of 485.84 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132986036
Molecular FormulaC23H27Cl3N2O3
Molecular Weight485.84 g/mol
Exact Mass484.11
IUPAC Name2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27Cl3N2O3/c1-5-21(23(30)27-14(2)3)28(12-16-6-8-19(25)20(26)11-16)22(29)13-31-17-7-9-18(24)15(4)10-17/h6-11,14,21H,5,12-13H2,1-4H3,(H,27,30)
InChIKeyMYHRUFAKJIMQIH-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620900
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132724788
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100589006
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132669149
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100702556
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713909
(2R)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100649756
(2S)-2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649766
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673332
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100725991
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132986036) is 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is MYHRUFAKJIMQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl3N2O3/c1-5-21(23(30)27-14(2)3)28(12-16-6-8-19(25)20(26)11-16)22(29)13-31-17-7-9-18(24)15(4)10-17/h6-11,14,21H,5,12-13H2,1-4H3,(H,27,30).
What are the key properties of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 485.84 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132986036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).