4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one

C12H23N3O — CID 114763400

IUPAC4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
SMILESCNC1CCC(N2CCCNC(=O)C2)CC1
InChIInChI=1S/C12H23N3O/c1-13-10-3-5-11(6-4-10)15-8-2-7-14-12(16)9-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyNWSDJKCSMCYJQI-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.34
Rot. Bonds2

About 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one

4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one (PubChem CID 114763400) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
PubChem CID114763400
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
SMILESCNC1CCC(N2CCCNC(=O)C2)CC1
InChIInChI=1S/C12H23N3O/c1-13-10-3-5-11(6-4-10)15-8-2-7-14-12(16)9-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyNWSDJKCSMCYJQI-UHFFFAOYSA-N
XLogP0.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one (CID 114763400) is 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one is CNC1CCC(N2CCCNC(=O)C2)CC1.
What is the InChIKey of 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one?
The InChIKey is NWSDJKCSMCYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-13-10-3-5-11(6-4-10)15-8-2-7-14-12(16)9-15/h10-11,13H,2-9H2,1H3,(H,14,16).
What are the key properties of 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one?
4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one has a molecular weight of 225.34 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one is sourced from PubChem (CID 114763400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).