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

C25H29Cl3N2O3 — CID 132620900

IUPAC2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H29Cl3N2O3/c1-3-23(25(32)29-18-6-4-5-7-18)30(14-17-8-10-21(27)22(28)13-17)24(31)15-33-19-9-11-20(26)16(2)12-19/h8-13,18,23H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyOGHSRWMCYAHMLV-UHFFFAOYSA-N
MW511.88 g/mol
LogP6.20
Rot. Bonds9

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

2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132620900) has the molecular formula C25H29Cl3N2O3 and a molecular weight of 511.88 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132620900
Molecular FormulaC25H29Cl3N2O3
Molecular Weight511.88 g/mol
Exact Mass510.12
IUPAC Name2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C25H29Cl3N2O3/c1-3-23(25(32)29-18-6-4-5-7-18)30(14-17-8-10-21(27)22(28)13-17)24(31)15-33-19-9-11-20(26)16(2)12-19/h8-13,18,23H,3-7,14-15H2,1-2H3,(H,29,32)
InChIKeyOGHSRWMCYAHMLV-UHFFFAOYSA-N
XLogP6.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986036
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654602
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 132636157
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]butanamide
CID 132621982
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132724788
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536890
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606971
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507437

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132620900) is 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)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-cyclopentylbutanamide?
The InChIKey is OGHSRWMCYAHMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N2O3/c1-3-23(25(32)29-18-6-4-5-7-18)30(14-17-8-10-21(27)22(28)13-17)24(31)15-33-19-9-11-20(26)16(2)12-19/h8-13,18,23H,3-7,14-15H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 511.88 g/mol, XLogP of 6.20, 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-cyclopentylbutanamide is sourced from PubChem (CID 132620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).