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

C17H25ClN2O5 — CID 66531363

IUPAC2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H25ClN2O5/c1-5-24-13-6-11(8-19-9-16(22)23)12(18)7-14(13)25-10-15(21)20-17(2,3)4/h6-7,19H,5,8-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZKYBIOSFYKEBGS-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.21
Rot. Bonds9

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

2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid (PubChem CID 66531363) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
PubChem CID66531363
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
SMILESCCOc1cc(CNCC(=O)O)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H25ClN2O5/c1-5-24-13-6-11(8-19-9-16(22)23)12(18)7-14(13)25-10-15(21)20-17(2,3)4/h6-7,19H,5,8-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZKYBIOSFYKEBGS-UHFFFAOYSA-N
XLogP2.21
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]acetic acid
CID 66532195
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 66531427
2-[4-[(2-adamantylamino)methyl]-5-chloro-2-ethoxyphenoxy]-N-tert-butylacetamide
CID 66531389
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
CID 66531361
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid (CID 66531363) is 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid is CCOc1cc(CNCC(=O)O)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid?
The InChIKey is ZKYBIOSFYKEBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O5/c1-5-24-13-6-11(8-19-9-16(22)23)12(18)7-14(13)25-10-15(21)20-17(2,3)4/h6-7,19H,5,8-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid?
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid has a molecular weight of 372.85 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 66531363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).