3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid

C21H26N2O4 — CID 17058333

IUPAC3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-14-9-10-15(20(25)26)11-17(14)22-12-16-7-5-6-8-18(16)27-13-19(24)23-21(2,3)4/h5-11,22H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyUFMLUTBELIBOBN-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.60
Rot. Bonds7

About 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid

3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid (PubChem CID 17058333) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
PubChem CID17058333
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-14-9-10-15(20(25)26)11-17(14)22-12-16-7-5-6-8-18(16)27-13-19(24)23-21(2,3)4/h5-11,22H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyUFMLUTBELIBOBN-UHFFFAOYSA-N
XLogP3.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058497
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
4-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methylamino]benzoic acid
CID 66539065
N-tert-butyl-2-[2-[(cyclopropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053262
N-tert-butyl-2-[2-[(cyclopentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053186
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid (CID 17058333) is 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1ccccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is UFMLUTBELIBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-9-10-15(20(25)26)11-17(14)22-12-16-7-5-6-8-18(16)27-13-19(24)23-21(2,3)4/h5-11,22H,12-13H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid?
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17058333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).