2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C28H30Cl2N2O3 — CID 132621034

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C28H30Cl2N2O3/c1-19(2)21-12-14-22(15-13-21)35-18-27(33)32(17-23-24(29)10-7-11-25(23)30)26(28(34)31-3)16-20-8-5-4-6-9-20/h4-15,19,26H,16-18H2,1-3H3,(H,31,34)
InChIKeyCGOIZYOFJFALHF-UHFFFAOYSA-N
MW513.47 g/mol
LogP5.88
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132621034) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132621034
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C28H30Cl2N2O3/c1-19(2)21-12-14-22(15-13-21)35-18-27(33)32(17-23-24(29)10-7-11-25(23)30)26(28(34)31-3)16-20-8-5-4-6-9-20/h4-15,19,26H,16-18H2,1-3H3,(H,31,34)
InChIKeyCGOIZYOFJFALHF-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132613852
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543913
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543905
2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132611401
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621364
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-methyl-3-phenylpropanamide
CID 100655342
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100704187
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133194181
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204384

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132621034) is 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is CGOIZYOFJFALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O3/c1-19(2)21-12-14-22(15-13-21)35-18-27(33)32(17-23-24(29)10-7-11-25(23)30)26(28(34)31-3)16-20-8-5-4-6-9-20/h4-15,19,26H,16-18H2,1-3H3,(H,31,34).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 513.47 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132621034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).