[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

C25H33NO5 — CID 2632423

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C25H33NO5/c1-24(2,3)17-11-16(12-18(13-17)25(4,5)6)23(28)31-15-22(27)26-20-14-19(29-7)9-10-21(20)30-8/h9-14H,15H2,1-8H3,(H,26,27)
InChIKeyDPYDQCKDKZNCDU-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.09
Rot. Bonds6

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (PubChem CID 2632423) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
PubChem CID2632423
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C25H33NO5/c1-24(2,3)17-11-16(12-18(13-17)25(4,5)6)23(28)31-15-22(27)26-20-14-19(29-7)9-10-21(20)30-8/h9-14H,15H2,1-8H3,(H,26,27)
InChIKeyDPYDQCKDKZNCDU-UHFFFAOYSA-N
XLogP5.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501283
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859587
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2355966
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate (CID 2632423) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is COc1ccc(OC)c(NC(=O)COC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
The InChIKey is DPYDQCKDKZNCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-24(2,3)17-11-16(12-18(13-17)25(4,5)6)23(28)31-15-22(27)26-20-14-19(29-7)9-10-21(20)30-8/h9-14H,15H2,1-8H3,(H,26,27).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate has a molecular weight of 427.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 2632423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).