4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

C22H26Cl2N2O5 — CID 66540843

IUPAC4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H26Cl2N2O5/c1-5-30-18-8-13(11-25-14-6-7-15(21(28)29)17(24)9-14)16(23)10-19(18)31-12-20(27)26-22(2,3)4/h6-10,25H,5,11-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyGDCCBHDSHWIDES-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.00
Rot. Bonds9

About 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66540843) has the molecular formula C22H26Cl2N2O5 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66540843
Molecular FormulaC22H26Cl2N2O5
Molecular Weight469.37 g/mol
Exact Mass468.12
IUPAC Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H26Cl2N2O5/c1-5-30-18-8-13(11-25-14-6-7-15(21(28)29)17(24)9-14)16(23)10-19(18)31-12-20(27)26-22(2,3)4/h6-10,25H,5,11-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyGDCCBHDSHWIDES-UHFFFAOYSA-N
XLogP5.00
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
CID 66531363
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66539956
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058497
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
CID 17058507
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
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-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 66540843) is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is CCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is GDCCBHDSHWIDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O5/c1-5-30-18-8-13(11-25-14-6-7-15(21(28)29)17(24)9-14)16(23)10-19(18)31-12-20(27)26-22(2,3)4/h6-10,25H,5,11-12H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 469.37 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).