7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

C13H21N5O — CID 20590217

IUPAC7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ncncn2)C1=O
InChIInChI=1S/C13H21N5O/c1-13(2)6-4-5-10(14-3)12(19)18(13)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3
InChIKeyBVRFRMDBRAIHRN-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.75
Rot. Bonds3

About 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one

7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (PubChem CID 20590217) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
PubChem CID20590217
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(Cc2ncncn2)C1=O
InChIInChI=1S/C13H21N5O/c1-13(2)6-4-5-10(14-3)12(19)18(13)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3
InChIKeyBVRFRMDBRAIHRN-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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
4,4-Dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one
CID 20589892
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-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
1-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylamino]-N,N-dimethylcyclohexane-1-carboxamide
CID 137996846

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one (CID 20590217) is 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is CNC1CCCC(C)(C)N(Cc2ncncn2)C1=O.
What is the InChIKey of 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
The InChIKey is BVRFRMDBRAIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2)6-4-5-10(14-3)12(19)18(13)7-11-16-8-15-9-17-11/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one?
7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(methylamino)-1-(1,3,5-triazin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 20590217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).