[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate

C21H25NO5 — CID 7814936

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-8-6-14(7-9-15)20(24)27-13-19(23)22-16-10-11-17(25-4)18(12-16)26-5/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyVISKQWDAPMYXHI-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.80
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 7814936) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID7814936
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-21(2,3)15-8-6-14(7-9-15)20(24)27-13-19(23)22-16-10-11-17(25-4)18(12-16)26-5/h6-12H,13H2,1-5H3,(H,22,23)
InChIKeyVISKQWDAPMYXHI-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
3-(4-tert-butylphenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19221168
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate (CID 7814936) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is VISKQWDAPMYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)15-8-6-14(7-9-15)20(24)27-13-19(23)22-16-10-11-17(25-4)18(12-16)26-5/h6-12H,13H2,1-5H3,(H,22,23).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 7814936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).