[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

C18H24N2O4 — CID 7727818

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C18H24N2O4/c1-13-7-6-8-15(14(13)2)19-16(21)12-24-18(23)11-20-10-5-3-4-9-17(20)22/h6-8H,3-5,9-12H2,1-2H3,(H,19,21)
InChIKeyVBXQHEUIWBCABX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.19
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727818) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727818
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1cccc(NC(=O)COC(=O)CN2CCCCCC2=O)c1C
InChIInChI=1S/C18H24N2O4/c1-13-7-6-8-15(14(13)2)19-16(21)12-24-18(23)11-20-10-5-3-4-9-17(20)22/h6-8H,3-5,9-12H2,1-2H3,(H,19,21)
InChIKeyVBXQHEUIWBCABX-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727818) is [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is Cc1cccc(NC(=O)COC(=O)CN2CCCCCC2=O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is VBXQHEUIWBCABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-7-6-8-15(14(13)2)19-16(21)12-24-18(23)11-20-10-5-3-4-9-17(20)22/h6-8H,3-5,9-12H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 332.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).