ethyl 4-(azepane-2-carbonylamino)benzoate

C16H22N2O3 — CID 64564434

IUPACethyl 4-(azepane-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCCCN2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-21-16(20)12-7-9-13(10-8-12)18-15(19)14-6-4-3-5-11-17-14/h7-10,14,17H,2-6,11H2,1H3,(H,18,19)
InChIKeyOOFJWKJZNHCYHR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.33
Rot. Bonds4

About ethyl 4-(azepane-2-carbonylamino)benzoate

ethyl 4-(azepane-2-carbonylamino)benzoate (PubChem CID 64564434) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-(azepane-2-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(azepane-2-carbonylamino)benzoate
PubChem CID64564434
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 4-(azepane-2-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCCCN2)cc1
InChIInChI=1S/C16H22N2O3/c1-2-21-16(20)12-7-9-13(10-8-12)18-15(19)14-6-4-3-5-11-17-14/h7-10,14,17H,2-6,11H2,1H3,(H,18,19)
InChIKeyOOFJWKJZNHCYHR-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azepane-2-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(azepane-2-carbonylamino)benzoate (CID 64564434) is ethyl 4-(azepane-2-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(azepane-2-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(azepane-2-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCCCN2)cc1.
What is the InChIKey of ethyl 4-(azepane-2-carbonylamino)benzoate?
The InChIKey is OOFJWKJZNHCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-16(20)12-7-9-13(10-8-12)18-15(19)14-6-4-3-5-11-17-14/h7-10,14,17H,2-6,11H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(azepane-2-carbonylamino)benzoate?
ethyl 4-(azepane-2-carbonylamino)benzoate has a molecular weight of 290.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azepane-2-carbonylamino)benzoate is sourced from PubChem (CID 64564434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).