4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C13H21N5O — CID 20589892

IUPAC4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2ncncn2)CCCC1(C)C
InChIInChI=1S/C13H21N5O/c1-13(2)5-4-6-18(12(19)11(13)14-3)7-10-16-8-15-9-17-10/h8-9,11,14H,4-7H2,1-3H3
InChIKeyRJOZTVLWKOVYEO-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.61
Rot. Bonds3

About 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20589892) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20589892
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2ncncn2)CCCC1(C)C
InChIInChI=1S/C13H21N5O/c1-13(2)5-4-6-18(12(19)11(13)14-3)7-10-16-8-15-9-17-10/h8-9,11,14H,4-7H2,1-3H3
InChIKeyRJOZTVLWKOVYEO-UHFFFAOYSA-N
XLogP0.61
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589797
5-(Methylamino)-3-(1,3,5-triazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
CID 20589838
4-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589940
5,5-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589990
5-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590033
6,6-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590082
6-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590123
7,7-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590217
7-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20590259
4-Methyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 21366195
3-(Methylamino)-1-(1,3,5-triazin-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 23554932
3-(Methylamino)-4-methylidene-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 89340836

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20589892) is 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2ncncn2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is RJOZTVLWKOVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2)5-4-6-18(12(19)11(13)14-3)7-10-16-8-15-9-17-10/h8-9,11,14H,4-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).