[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

C23H28N2O5 — CID 8809104

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1
InChIInChI=1S/C23H28N2O5/c1-13(2)16-10-18(14(3)4)21(27)19(11-16)23(29)30-12-20(26)25-17-8-6-15(7-9-17)22(28)24-5/h6-11,13-14,27H,12H2,1-5H3,(H,24,28)(H,25,26)
InChIKeyGDXLVDCVKKRCRO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.79
Rot. Bonds7

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 8809104) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
PubChem CID8809104
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1
InChIInChI=1S/C23H28N2O5/c1-13(2)16-10-18(14(3)4)21(27)19(11-16)23(29)30-12-20(26)25-17-8-6-15(7-9-17)22(28)24-5/h6-11,13-14,27H,12H2,1-5H3,(H,24,28)(H,25,26)
InChIKeyGDXLVDCVKKRCRO-UHFFFAOYSA-N
XLogP3.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531108
[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531107
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8809094
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2650749
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 8809104) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2cc(C(C)C)cc(C(C)C)c2O)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The InChIKey is GDXLVDCVKKRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-13(2)16-10-18(14(3)4)21(27)19(11-16)23(29)30-12-20(26)25-17-8-6-15(7-9-17)22(28)24-5/h6-11,13-14,27H,12H2,1-5H3,(H,24,28)(H,25,26).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 412.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 8809104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).