[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

C22H24N2O7 — CID 38908720

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCC(N)=O)cc1
InChIInChI=1S/C22H24N2O7/c1-2-3-12-29-21(27)15-8-10-16(11-9-15)24-20(26)14-31-22(28)17-6-4-5-7-18(17)30-13-19(23)25/h4-11H,2-3,12-14H2,1H3,(H2,23,25)(H,24,26)
InChIKeyQCNAUTQFHIWZEE-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.30
Rot. Bonds11

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (PubChem CID 38908720) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
PubChem CID38908720
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCC(N)=O)cc1
InChIInChI=1S/C22H24N2O7/c1-2-3-12-29-21(27)15-8-10-16(11-9-15)24-20(26)14-31-22(28)17-6-4-5-7-18(17)30-13-19(23)25/h4-11H,2-3,12-14H2,1H3,(H2,23,25)(H,24,26)
InChIKeyQCNAUTQFHIWZEE-UHFFFAOYSA-N
XLogP2.30
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-methoxybenzoate
CID 7811220
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909124
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38907890
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 19237223
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate (CID 38908720) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCC(N)=O)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is QCNAUTQFHIWZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-2-3-12-29-21(27)15-8-10-16(11-9-15)24-20(26)14-31-22(28)17-6-4-5-7-18(17)30-13-19(23)25/h4-11H,2-3,12-14H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 428.44 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 38908720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).