4-(4-morpholin-4-ylanilino)azepan-2-one

C16H23N3O2 — CID 63888088

IUPAC4-(4-morpholin-4-ylanilino)azepan-2-one
SMILESO=C1CC(Nc2ccc(N3CCOCC3)cc2)CCCN1
InChIInChI=1S/C16H23N3O2/c20-16-12-14(2-1-7-17-16)18-13-3-5-15(6-4-13)19-8-10-21-11-9-19/h3-6,14,18H,1-2,7-12H2,(H,17,20)
InChIKeyLJKVNEHPMAKYKD-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.60
Rot. Bonds3

About 4-(4-morpholin-4-ylanilino)azepan-2-one

4-(4-morpholin-4-ylanilino)azepan-2-one (PubChem CID 63888088) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(4-morpholin-4-ylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(4-morpholin-4-ylanilino)azepan-2-one
PubChem CID63888088
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-(4-morpholin-4-ylanilino)azepan-2-one
SMILESO=C1CC(Nc2ccc(N3CCOCC3)cc2)CCCN1
InChIInChI=1S/C16H23N3O2/c20-16-12-14(2-1-7-17-16)18-13-3-5-15(6-4-13)19-8-10-21-11-9-19/h3-6,14,18H,1-2,7-12H2,(H,17,20)
InChIKeyLJKVNEHPMAKYKD-UHFFFAOYSA-N
XLogP1.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-ylanilino)azepan-2-one?
The IUPAC name of 4-(4-morpholin-4-ylanilino)azepan-2-one (CID 63888088) is 4-(4-morpholin-4-ylanilino)azepan-2-one.
What is the SMILES notation for 4-(4-morpholin-4-ylanilino)azepan-2-one?
The canonical SMILES for 4-(4-morpholin-4-ylanilino)azepan-2-one is O=C1CC(Nc2ccc(N3CCOCC3)cc2)CCCN1.
What is the InChIKey of 4-(4-morpholin-4-ylanilino)azepan-2-one?
The InChIKey is LJKVNEHPMAKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-16-12-14(2-1-7-17-16)18-13-3-5-15(6-4-13)19-8-10-21-11-9-19/h3-6,14,18H,1-2,7-12H2,(H,17,20).
What are the key properties of 4-(4-morpholin-4-ylanilino)azepan-2-one?
4-(4-morpholin-4-ylanilino)azepan-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-ylanilino)azepan-2-one is sourced from PubChem (CID 63888088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).