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

C17H22N2O4 — CID 799768

IUPACmethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-7-9-14(10-8-13)19-15(20)11-18-16(21)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQRLCSXMUBQVRTO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.11
Rot. Bonds5

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

methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate (PubChem CID 799768) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
PubChem CID799768
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-7-9-14(10-8-13)19-15(20)11-18-16(21)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyQRLCSXMUBQVRTO-UHFFFAOYSA-N
XLogP2.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate (CID 799768) is methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
The InChIKey is QRLCSXMUBQVRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)13-7-9-14(10-8-13)19-15(20)11-18-16(21)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate?
methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 799768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).