3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid

C27H28Cl2N2O3 — CID 18679913

IUPAC3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CN(CCc2ccc(Cl)cc2Cl)Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H28Cl2N2O3/c1-19-2-4-20(5-3-19)17-31(15-13-22-10-11-24(28)16-25(22)29)18-21-6-8-23(9-7-21)27(34)30-14-12-26(32)33/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,32,33)
InChIKeyFJRHJBGHCMFZKK-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.75
Rot. Bonds11

About 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18679913) has the molecular formula C27H28Cl2N2O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID18679913
Molecular FormulaC27H28Cl2N2O3
Molecular Weight499.44 g/mol
Exact Mass498.15
IUPAC Name3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(CN(CCc2ccc(Cl)cc2Cl)Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H28Cl2N2O3/c1-19-2-4-20(5-3-19)17-31(15-13-22-10-11-24(28)16-25(22)29)18-21-6-8-23(9-7-21)27(34)30-14-12-26(32)33/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,32,33)
InChIKeyFJRHJBGHCMFZKK-UHFFFAOYSA-N
XLogP5.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427843
3-(2,4-dichlorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 100607664
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[[4-[5-chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic acid
CID 71060230
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
N-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 29051396
2,5-dichloro-N-[2-[(4-methylbenzoyl)amino]ethyl]benzamide
CID 108537980
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
4-bromo-3-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 81295924
3-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-5-methylbenzamide
CID 104851790
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-phenylbutanamide
CID 42709041

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 18679913) is 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(CN(CCc2ccc(Cl)cc2Cl)Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is FJRHJBGHCMFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3/c1-19-2-4-20(5-3-19)17-31(15-13-22-10-11-24(28)16-25(22)29)18-21-6-8-23(9-7-21)27(34)30-14-12-26(32)33/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 499.44 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18679913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).