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

C21H25ClN2O5 — CID 17058539

IUPAC4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-21(2,3)24-19(25)12-29-17-8-5-13(9-18(17)28-4)11-23-14-6-7-15(20(26)27)16(22)10-14/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyLVLGZBYOZGLZID-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.95
Rot. Bonds8

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

4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17058539) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17058539
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H25ClN2O5/c1-21(2,3)24-19(25)12-29-17-8-5-13(9-18(17)28-4)11-23-14-6-7-15(20(26)27)16(22)10-14/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyLVLGZBYOZGLZID-UHFFFAOYSA-N
XLogP3.95
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
CID 66525561
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 19644592
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
CID 66525660
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
CID 17058507
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 17058539) is 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid is COc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is LVLGZBYOZGLZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-21(2,3)24-19(25)12-29-17-8-5-13(9-18(17)28-4)11-23-14-6-7-15(20(26)27)16(22)10-14/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid?
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 420.89 g/mol, XLogP of 3.95, 8 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]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17058539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).