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

C31H61N7O5 — CID 91397696

IUPAC1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one
SMILESCNC1CCCCN(CC(C)=O)C1=O.CNC1CCCCN(CCN(C)C)C1=O.CNC1CCCCN(CCOC)C1=O
InChIInChI=1S/C11H23N3O.C10H20N2O2.C10H18N2O2/c1-12-10-6-4-5-7-14(11(10)15)9-8-13(2)3;1-11-9-5-3-4-6-12(10(9)13)7-8-14-2;1-8(13)7-12-6-4-3-5-9(11-2)10(12)14/h10,12H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;9,11H,3-7H2,1-2H3
InChIKeyLGALCTHCYGMADX-UHFFFAOYSA-N
MW611.87 g/mol
LogP0.56
Rot. Bonds11

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

1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one (PubChem CID 91397696) has the molecular formula C31H61N7O5 and a molecular weight of 611.87 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one
PubChem CID91397696
Molecular FormulaC31H61N7O5
Molecular Weight611.87 g/mol
Exact Mass611.47
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one
SMILESCNC1CCCCN(CC(C)=O)C1=O.CNC1CCCCN(CCN(C)C)C1=O.CNC1CCCCN(CCOC)C1=O
InChIInChI=1S/C11H23N3O.C10H20N2O2.C10H18N2O2/c1-12-10-6-4-5-7-14(11(10)15)9-8-13(2)3;1-11-9-5-3-4-6-12(10(9)13)7-8-14-2;1-8(13)7-12-6-4-3-5-9(11-2)10(12)14/h10,12H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;9,11H,3-7H2,1-2H3
InChIKeyLGALCTHCYGMADX-UHFFFAOYSA-N
XLogP0.56
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.87
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one (CID 91397696) is 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one is CNC1CCCCN(CC(C)=O)C1=O.CNC1CCCCN(CCN(C)C)C1=O.CNC1CCCCN(CCOC)C1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
The InChIKey is LGALCTHCYGMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O.C10H20N2O2.C10H18N2O2/c1-12-10-6-4-5-7-14(11(10)15)9-8-13(2)3;1-11-9-5-3-4-6-12(10(9)13)7-8-14-2;1-8(13)7-12-6-4-3-5-9(11-2)10(12)14/h10,12H,4-9H2,1-3H3;9,11H,3-8H2,1-2H3;9,11H,3-7H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one?
1-[2-(dimethylamino)ethyl]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one has a molecular weight of 611.87 g/mol, XLogP of 0.56, 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]-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-3-(methylamino)azepan-2-one;3-(methylamino)-1-(2-oxopropyl)azepan-2-one is sourced from PubChem (CID 91397696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).