4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one

C15H27N3O2 — CID 102892849

IUPAC4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC2CCC(CN)CC2)CC1=O
InChIInChI=1S/C15H27N3O2/c1-17-7-2-8-18(11-15(17)20)14(19)9-12-3-5-13(10-16)6-4-12/h12-13H,2-11,16H2,1H3
InChIKeyXCTMVAGLVZIGFL-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.83
Rot. Bonds3

About 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one

4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102892849) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102892849
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC2CCC(CN)CC2)CC1=O
InChIInChI=1S/C15H27N3O2/c1-17-7-2-8-18(11-15(17)20)14(19)9-12-3-5-13(10-16)6-4-12/h12-13H,2-11,16H2,1H3
InChIKeyXCTMVAGLVZIGFL-UHFFFAOYSA-N
XLogP0.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-aminocyclohexyl)acetyl]-1-methylpiperazin-2-one
CID 64692911
2-[4-(aminomethyl)cyclohexyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 63613057
1-methyl-4-(2-piperidin-3-ylacetyl)piperazin-2-one
CID 64682024
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888829
1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107036798
4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-1-methylpiperazin-2-one
CID 79614970
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
CID 102889015
2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107408880
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
4-(1-aminocyclohexanecarbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888896
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888805
2-[4-(aminomethyl)cyclohexyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 63613214

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one (CID 102892849) is 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)CC2CCC(CN)CC2)CC1=O.
What is the InChIKey of 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is XCTMVAGLVZIGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-17-7-2-8-18(11-15(17)20)14(19)9-12-3-5-13(10-16)6-4-12/h12-13H,2-11,16H2,1H3.
What are the key properties of 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one?
4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 281.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102892849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).