ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate

C18H24N2O4 — CID 799677

IUPACethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-2-24-18(23)14-8-10-15(11-9-14)20-16(21)12-19-17(22)13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyVWZYYADNGALDJX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.50
Rot. Bonds6

About ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate

ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate (PubChem CID 799677) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
PubChem CID799677
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H24N2O4/c1-2-24-18(23)14-8-10-15(11-9-14)20-16(21)12-19-17(22)13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyVWZYYADNGALDJX-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate (CID 799677) is ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The InChIKey is VWZYYADNGALDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-24-18(23)14-8-10-15(11-9-14)20-16(21)12-19-17(22)13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 799677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).