1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one

C13H27N3O — CID 117014943

IUPAC1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one
SMILESCN(C)CCCN1CC(C)(C)CNCCC1=O
InChIInChI=1S/C13H27N3O/c1-13(2)10-14-7-6-12(17)16(11-13)9-5-8-15(3)4/h14H,5-11H2,1-4H3
InChIKeyNKTAIQNXESUKAE-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.79
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one

1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one (PubChem CID 117014943) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one
PubChem CID117014943
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one
SMILESCN(C)CCCN1CC(C)(C)CNCCC1=O
InChIInChI=1S/C13H27N3O/c1-13(2)10-14-7-6-12(17)16(11-13)9-5-8-15(3)4/h14H,5-11H2,1-4H3
InChIKeyNKTAIQNXESUKAE-UHFFFAOYSA-N
XLogP0.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one
CID 117014946
7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
CID 117014948
4-(3-methoxypropyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023648
1-[4-(dimethylamino)butyl]piperazin-2-one
CID 64565809
2-(3,3-dimethyl-1,5-diazocan-1-yl)-N,N-dimethylethanamine
CID 117014513
1-[3-(dimethylamino)propyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64960108
N,N-dibutylbutan-1-amine;1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 67848441
1-[3-(dimethylamino)propyl]-azacyclononadecane-2,19-dione
CID 142676515
1-[4-(dimethylamino)butyl]piperidine-2,4-dione
CID 79516662
1-[10-(dimethylamino)decyl]pyrrolidine-2,5-dione
CID 70504867
2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72861684
2-[3-(dimethylamino)propyl]-9-[4-(dimethylamino)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72873996

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one (CID 117014943) is 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one is CN(C)CCCN1CC(C)(C)CNCCC1=O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one?
The InChIKey is NKTAIQNXESUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-13(2)10-14-7-6-12(17)16(11-13)9-5-8-15(3)4/h14H,5-11H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one?
1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one has a molecular weight of 241.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-7,7-dimethyl-1,5-diazocan-2-one is sourced from PubChem (CID 117014943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).