[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C23H28N4O6 — CID 35210213

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C23H28N4O6/c1-14(2)25-23(31)24-12-16-5-7-17(8-6-16)22(30)33-13-21(29)27-19-11-18(26-15(3)28)9-10-20(19)32-4/h5-11,14H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,24,25,31)
InChIKeyWCRZFQYCYLNYQE-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.66
Rot. Bonds9

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 35210213) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID35210213
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C23H28N4O6/c1-14(2)25-23(31)24-12-16-5-7-17(8-6-16)22(30)33-13-21(29)27-19-11-18(26-15(3)28)9-10-20(19)32-4/h5-11,14H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,24,25,31)
InChIKeyWCRZFQYCYLNYQE-UHFFFAOYSA-N
XLogP2.66
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195479
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] propanoate
CID 9015180
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 27925113
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 35210213) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is WCRZFQYCYLNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-14(2)25-23(31)24-12-16-5-7-17(8-6-16)22(30)33-13-21(29)27-19-11-18(26-15(3)28)9-10-20(19)32-4/h5-11,14H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,24,25,31).
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 456.50 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 35210213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).