2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid

C21H24Cl2N2O4 — CID 69245899

IUPAC2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
SMILESCCC(C)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O4/c1-4-13(3)25-16-6-12(2)5-14(7-16)11-29-20-17(22)8-15(9-18(20)23)21(28)24-10-19(26)27/h5-9,13,25H,4,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyWPPLMJYTXVRFSZ-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.91
Rot. Bonds9

About 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid

2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid (PubChem CID 69245899) has the molecular formula C21H24Cl2N2O4 and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
PubChem CID69245899
Molecular FormulaC21H24Cl2N2O4
Molecular Weight439.34 g/mol
Exact Mass438.11
IUPAC Name2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
SMILESCCC(C)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O4/c1-4-13(3)25-16-6-12(2)5-14(7-16)11-29-20-17(22)8-15(9-18(20)23)21(28)24-10-19(26)27/h5-9,13,25H,4,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyWPPLMJYTXVRFSZ-UHFFFAOYSA-N
XLogP4.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69252955
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
CID 87883401
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
[2-[[3,5-dibromo-4-[[3-(butan-2-ylamino)-5-chlorophenyl]methoxy]benzoyl]amino]acetyl] 3-[3,5-dibromo-4-[[3-(butan-2-ylamino)-5-chlorophenyl]methoxy]phenyl]propanoate
CID 91544491
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884463
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid (CID 69245899) is 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid is CCC(C)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1.
What is the InChIKey of 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
The InChIKey is WPPLMJYTXVRFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4/c1-4-13(3)25-16-6-12(2)5-14(7-16)11-29-20-17(22)8-15(9-18(20)23)21(28)24-10-19(26)27/h5-9,13,25H,4,10-11H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid?
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid has a molecular weight of 439.34 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid is sourced from PubChem (CID 69245899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).