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

C20H23ClN2O4 — CID 17058497

IUPAC5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)COc1ccccc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H23ClN2O4/c1-20(2,3)23-18(24)12-27-17-7-5-4-6-13(17)11-22-14-8-9-16(21)15(10-14)19(25)26/h4-10,22H,11-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWKRRAVOZRHZWGD-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.94
Rot. Bonds7

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

5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058497) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17058497
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCC(C)(C)NC(=O)COc1ccccc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H23ClN2O4/c1-20(2,3)23-18(24)12-27-17-7-5-4-6-13(17)11-22-14-8-9-16(21)15(10-14)19(25)26/h4-10,22H,11-12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyWKRRAVOZRHZWGD-UHFFFAOYSA-N
XLogP3.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
CID 17058507
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 17058333
2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66538843
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126212904
N-tert-butyl-2-[2-[(cyclopropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053262
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
N-tert-butyl-2-[2-[(cyclopentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053186
5-[[2-(2-amino-2-oxoethoxy)naphthalen-1-yl]methylamino]-2-chlorobenzoic acid
CID 17058502
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid (CID 17058497) is 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid is CC(C)(C)NC(=O)COc1ccccc1CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is WKRRAVOZRHZWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-20(2,3)23-18(24)12-27-17-7-5-4-6-13(17)11-22-14-8-9-16(21)15(10-14)19(25)26/h4-10,22H,11-12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 390.87 g/mol, XLogP of 3.94, 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]phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).