2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H29Cl3N2O3 — CID 133250948

IUPAC2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C29H29Cl3N2O3/c30-22-15-14-21(25(32)17-22)18-34(28(35)19-37-27-13-7-6-12-24(27)31)26(16-20-8-2-1-3-9-20)29(36)33-23-10-4-5-11-23/h1-3,6-9,12-15,17,23,26H,4-5,10-11,16,18-19H2,(H,33,36)
InChIKeyDPDKPACKBFLKKA-UHFFFAOYSA-N
MW559.92 g/mol
LogP6.72
Rot. Bonds10

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

2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133250948) has the molecular formula C29H29Cl3N2O3 and a molecular weight of 559.92 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133250948
Molecular FormulaC29H29Cl3N2O3
Molecular Weight559.92 g/mol
Exact Mass558.12
IUPAC Name2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl
InChIInChI=1S/C29H29Cl3N2O3/c30-22-15-14-21(25(32)17-22)18-34(28(35)19-37-27-13-7-6-12-24(27)31)26(16-20-8-2-1-3-9-20)29(36)33-23-10-4-5-11-23/h1-3,6-9,12-15,17,23,26H,4-5,10-11,16,18-19H2,(H,33,36)
InChIKeyDPDKPACKBFLKKA-UHFFFAOYSA-N
XLogP6.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253711
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532669
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253709
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647031
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504165
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100532539
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173752
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251165
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531764
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531880

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133250948) is 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is DPDKPACKBFLKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3N2O3/c30-22-15-14-21(25(32)17-22)18-34(28(35)19-37-27-13-7-6-12-24(27)31)26(16-20-8-2-1-3-9-20)29(36)33-23-10-4-5-11-23/h1-3,6-9,12-15,17,23,26H,4-5,10-11,16,18-19H2,(H,33,36).
What are the key properties of 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 559.92 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133250948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).