1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one

C12H23N3O — CID 114763269

IUPAC1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one
SMILESCNC1CCC(N2CCNC(=O)CC2)CC1
InChIInChI=1S/C12H23N3O/c1-13-10-2-4-11(5-3-10)15-8-6-12(16)14-7-9-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyJGSIPHVBOCHZST-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.34
Rot. Bonds2

About 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one

1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one (PubChem CID 114763269) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one
PubChem CID114763269
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one
SMILESCNC1CCC(N2CCNC(=O)CC2)CC1
InChIInChI=1S/C12H23N3O/c1-13-10-2-4-11(5-3-10)15-8-6-12(16)14-7-9-15/h10-11,13H,2-9H2,1H3,(H,14,16)
InChIKeyJGSIPHVBOCHZST-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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Related Compounds

1-(1-methylpiperidin-4-yl)-1,4-diazepan-5-one
CID 70902475
4-[4-(methylamino)cyclohexyl]-1,4-diazepan-2-one
CID 114763400
1-cycloheptyl-1,4-diazocan-5-one
CID 117015433
1-cyclopropyl-N-methylpiperidin-4-amine;ethane
CID 142484063
ethane;1-[4-(methylamino)cyclohexyl]piperidin-4-ol
CID 178011364
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
CID 565959
N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 114762763
1-methyl-1,4-diazepan-5-one;hydrochloride
CID 70700992
4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
CID 55135082
1-[(3R)-3-(4-fluoro-7-methylindol-1-yl)cyclohexyl]-1,4-diazepan-5-one
CID 170159062
1-[2-(aminomethyl)-5-tert-butylcyclohexyl]-1,4-diazepan-5-one
CID 63003557
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepan-5-one
CID 84589734

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one (CID 114763269) is 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one is CNC1CCC(N2CCNC(=O)CC2)CC1.
What is the InChIKey of 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one?
The InChIKey is JGSIPHVBOCHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-13-10-2-4-11(5-3-10)15-8-6-12(16)14-7-9-15/h10-11,13H,2-9H2,1H3,(H,14,16).
What are the key properties of 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one?
1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-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 1-[4-(methylamino)cyclohexyl]-1,4-diazepan-5-one is sourced from PubChem (CID 114763269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).