ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate

C23H30N2O5 — CID 66525561

IUPACethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(OCC(=O)NC(C)(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5/c1-6-29-22(27)17-8-10-18(11-9-17)24-14-16-7-12-19(20(13-16)28-5)30-15-21(26)25-23(2,3)4/h7-13,24H,6,14-15H2,1-5H3,(H,25,26)
InChIKeySWDNEELGUJNTEX-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.78
Rot. Bonds9

About ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate

ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate (PubChem CID 66525561) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
PubChem CID66525561
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(OCC(=O)NC(C)(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5/c1-6-29-22(27)17-8-10-18(11-9-17)24-14-16-7-12-19(20(13-16)28-5)30-15-21(26)25-23(2,3)4/h7-13,24H,6,14-15H2,1-5H3,(H,25,26)
InChIKeySWDNEELGUJNTEX-UHFFFAOYSA-N
XLogP3.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
CID 1017341
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-[4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66525577
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058076
2-[4-[(4-ethoxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 5187381
N-tert-butyl-2-[2-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545
N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
CID 17295544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate (CID 66525561) is ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccc(OCC(=O)NC(C)(C)C)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate?
The InChIKey is SWDNEELGUJNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-6-29-22(27)17-8-10-18(11-9-17)24-14-16-7-12-19(20(13-16)28-5)30-15-21(26)25-23(2,3)4/h7-13,24H,6,14-15H2,1-5H3,(H,25,26).
What are the key properties of ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate?
ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate has a molecular weight of 414.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]benzoate is sourced from PubChem (CID 66525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).