3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid

C22H28N2O6 — CID 17058704

IUPAC3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O6/c1-22(2,3)24-20(25)13-30-18-8-6-14(10-19(18)29-5)12-23-16-11-15(21(26)27)7-9-17(16)28-4/h6-11,23H,12-13H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyNVUOYLUUSYQGON-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.31
Rot. Bonds9

About 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid

3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058704) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17058704
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1
InChIInChI=1S/C22H28N2O6/c1-22(2,3)24-20(25)13-30-18-8-6-14(10-19(18)29-5)12-23-16-11-15(21(26)27)7-9-17(16)28-4/h6-11,23H,12-13H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyNVUOYLUUSYQGON-UHFFFAOYSA-N
XLogP3.31
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
N-tert-butyl-2-[2-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542
2-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 63000645
2-[4-[(2-adamantylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 1017360

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid (CID 17058704) is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1.
What is the InChIKey of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is NVUOYLUUSYQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2,3)24-20(25)13-30-18-8-6-14(10-19(18)29-5)12-23-16-11-15(21(26)27)7-9-17(16)28-4/h6-11,23H,12-13H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).