3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid

C22H27ClN2O5 — CID 66539892

IUPAC3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27ClN2O5/c1-13-15(21(27)28)7-6-8-17(13)24-11-14-9-18(29-5)19(10-16(14)23)30-12-20(26)25-22(2,3)4/h6-10,24H,11-12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyYLFYIQSNDLFLQU-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.26
Rot. Bonds8

About 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid

3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (PubChem CID 66539892) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
PubChem CID66539892
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H27ClN2O5/c1-13-15(21(27)28)7-6-8-17(13)24-11-14-9-18(29-5)19(10-16(14)23)30-12-20(26)25-22(2,3)4/h6-10,24H,11-12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyYLFYIQSNDLFLQU-UHFFFAOYSA-N
XLogP4.26
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid with MolForge

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Related Compounds

N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66543009
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 66539936
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid (CID 66539892) is 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is YLFYIQSNDLFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-13-15(21(27)28)7-6-8-17(13)24-11-14-9-18(29-5)19(10-16(14)23)30-12-20(26)25-22(2,3)4/h6-10,24H,11-12H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid?
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 434.92 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 66539892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).