5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid

C20H22Cl2N2O4 — CID 17058507

IUPAC5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)COc1ccc(Cl)cc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H22Cl2N2O4/c1-20(2,3)24-18(25)11-28-17-7-4-13(21)8-12(17)10-23-14-5-6-16(22)15(9-14)19(26)27/h4-9,23H,10-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyUXZZJCVXSUSVTH-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.60
Rot. Bonds7

About 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid

5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058507) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17058507
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Name5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)COc1ccc(Cl)cc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H22Cl2N2O4/c1-20(2,3)24-18(25)11-28-17-7-4-13(21)8-12(17)10-23-14-5-6-16(22)15(9-14)19(26)27/h4-9,23H,10-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyUXZZJCVXSUSVTH-UHFFFAOYSA-N
XLogP4.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid with MolForge

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Related Compounds

5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058497
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
2-[2-[(benzylamino)methyl]-4-chlorophenoxy]-N-tert-butylacetamide;hydrochloride
CID 17054094
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330
N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
CID 17054171
2-[4-chloro-2-[(3,5-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539842
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
2-[2-[[(5-aminotetrazol-1-yl)amino]methyl]-4-chlorophenoxy]-N-tert-butylacetamide
CID 17057947
5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
CID 17058502

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid (CID 17058507) is 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid is CC(C)(C)NC(=O)COc1ccc(Cl)cc1CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is UXZZJCVXSUSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-20(2,3)24-18(25)11-28-17-7-4-13(21)8-12(17)10-23-14-5-6-16(22)15(9-14)19(26)27/h4-9,23H,10-11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid?
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 425.31 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).