1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

C37H73N7O5 — CID 91195775

IUPAC1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C13H27N3O.C12H22N2O2.C12H24N2O2/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-9(15)8-14-6-5-12(2,3)7-10(13-4)11(14)16;1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h11,14H,6-10H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3
InChIKeyRTWYHCYRPKLWLU-UHFFFAOYSA-N
MW696.03 g/mol
LogP2.47
Rot. Bonds11

About 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 91195775) has the molecular formula C37H73N7O5 and a molecular weight of 696.03 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID91195775
Molecular FormulaC37H73N7O5
Molecular Weight696.03 g/mol
Exact Mass695.57
IUPAC Name1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C13H27N3O.C12H22N2O2.C12H24N2O2/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-9(15)8-14-6-5-12(2,3)7-10(13-4)11(14)16;1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h11,14H,6-10H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3
InChIKeyRTWYHCYRPKLWLU-UHFFFAOYSA-N
XLogP2.47
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.03
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 91195775) is 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is RTWYHCYRPKLWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.C12H22N2O2.C12H24N2O2/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-9(15)8-14-6-5-12(2,3)7-10(13-4)11(14)16;1-12(2)5-6-14(7-8-16-4)11(15)10(9-12)13-3/h11,14H,6-10H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 696.03 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5,5-dimethyl-3-(methylamino)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 91195775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).