4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C19H24N2O5 — CID 120530174

IUPAC4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)(C(=O)O)CC1
InChIInChI=1S/C19H24N2O5/c1-2-12-7-9-19(10-8-12,18(24)25)21-16(22)11-15-17(23)20-13-5-3-4-6-14(13)26-15/h3-6,12,15H,2,7-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyXLLKJNUXDZUMEO-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.32
Rot. Bonds5

About 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120530174) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120530174
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)(C(=O)O)CC1
InChIInChI=1S/C19H24N2O5/c1-2-12-7-9-19(10-8-12,18(24)25)21-16(22)11-15-17(23)20-13-5-3-4-6-14(13)26-15/h3-6,12,15H,2,7-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyXLLKJNUXDZUMEO-UHFFFAOYSA-N
XLogP2.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120530174) is 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XLLKJNUXDZUMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-2-12-7-9-19(10-8-12,18(24)25)21-16(22)11-15-17(23)20-13-5-3-4-6-14(13)26-15/h3-6,12,15H,2,7-11H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).