4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

C20H24N2O4 — CID 66525531

IUPAC4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)22-18(23)13-26-17-10-4-14(5-11-17)12-21-16-8-6-15(7-9-16)19(24)25/h4-11,21H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIMIDAYOBXQNOEW-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.29
Rot. Bonds7

About 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (PubChem CID 66525531) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
PubChem CID66525531
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)22-18(23)13-26-17-10-4-14(5-11-17)12-21-16-8-6-15(7-9-16)19(24)25/h4-11,21H,12-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIMIDAYOBXQNOEW-UHFFFAOYSA-N
XLogP3.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-[(4-fluoroanilino)methyl]phenoxy]acetamide
CID 66525538
N-tert-butyl-2-(4-ethylphenoxy)acetamide
CID 807221
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66525587
N-tert-butyl-2-[4-[[3-(ethylamino)propylamino]methyl]phenoxy]acetamide
CID 17215562
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
N-tert-butyl-2-[4-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17295535
N-tert-butyl-2-[4-[[3-(ethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17215561
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (CID 66525531) is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is CC(C)(C)NC(=O)COc1ccc(CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The InChIKey is IMIDAYOBXQNOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)22-18(23)13-26-17-10-4-14(5-11-17)12-21-16-8-6-15(7-9-16)19(24)25/h4-11,21H,12-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66525531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).