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

C15H22N2O — CID 63904819

IUPAC4-(4-propan-2-ylanilino)azepan-2-one
SMILESCC(C)c1ccc(NC2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H22N2O/c1-11(2)12-5-7-13(8-6-12)17-14-4-3-9-16-15(18)10-14/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeySMEJHCNNOUBDAD-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.89
Rot. Bonds3

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

4-(4-propan-2-ylanilino)azepan-2-one (PubChem CID 63904819) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(4-propan-2-ylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(4-propan-2-ylanilino)azepan-2-one
PubChem CID63904819
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(4-propan-2-ylanilino)azepan-2-one
SMILESCC(C)c1ccc(NC2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H22N2O/c1-11(2)12-5-7-13(8-6-12)17-14-4-3-9-16-15(18)10-14/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeySMEJHCNNOUBDAD-UHFFFAOYSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylanilino)azepan-2-one?
The IUPAC name of 4-(4-propan-2-ylanilino)azepan-2-one (CID 63904819) is 4-(4-propan-2-ylanilino)azepan-2-one.
What is the SMILES notation for 4-(4-propan-2-ylanilino)azepan-2-one?
The canonical SMILES for 4-(4-propan-2-ylanilino)azepan-2-one is CC(C)c1ccc(NC2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-(4-propan-2-ylanilino)azepan-2-one?
The InChIKey is SMEJHCNNOUBDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)12-5-7-13(8-6-12)17-14-4-3-9-16-15(18)10-14/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of 4-(4-propan-2-ylanilino)azepan-2-one?
4-(4-propan-2-ylanilino)azepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylanilino)azepan-2-one is sourced from PubChem (CID 63904819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).