1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

C74H147N13O8 — CID 91490909

IUPAC1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCC(C)(C)CC(NC)C1=O.CNC1CC(C)(C)CCN(C(C)(C)C)C1=O.CNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CC(C)C)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C13H27N3O.2C13H26N2O.C12H22N2O2.C12H24N2O2.C11H22N2O/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-12(2,3)15-8-7-13(4,5)9-10(14-6)11(15)16;1-10(2)9-15-7-6-13(3,4)8-11(14-5)12(15)16;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;1-5-13-7-6-11(2,3)8-9(12-4)10(13)14/h11,14H,6-10H2,1-5H3;10,14H,7-9H2,1-6H3;10-11,14H,6-9H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3
InChIKeyITPUTUZLTNRTNU-UHFFFAOYSA-N
MW1347.07 g/mol
LogP7.61
Rot. Bonds17

About 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one

1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 91490909) has the molecular formula C74H147N13O8 and a molecular weight of 1347.07 g/mol. Its IUPAC name is 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
PubChem CID91490909
Molecular FormulaC74H147N13O8
Molecular Weight1347.07 g/mol
Exact Mass1346.15
IUPAC Name1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
SMILESCCN1CCC(C)(C)CC(NC)C1=O.CNC1CC(C)(C)CCN(C(C)(C)C)C1=O.CNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CC(C)C)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O
InChIInChI=1S/C13H27N3O.2C13H26N2O.C12H22N2O2.C12H24N2O2.C11H22N2O/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-12(2,3)15-8-7-13(4,5)9-10(14-6)11(15)16;1-10(2)9-15-7-6-13(3,4)8-11(14-5)12(15)16;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;1-5-13-7-6-11(2,3)8-9(12-4)10(13)14/h11,14H,6-10H2,1-5H3;10,14H,7-9H2,1-6H3;10-11,14H,6-9H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3
InChIKeyITPUTUZLTNRTNU-UHFFFAOYSA-N
XLogP7.61
TPSA223.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.07
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)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-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one (CID 91490909) is 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is CCN1CCC(C)(C)CC(NC)C1=O.CNC1CC(C)(C)CCN(C(C)(C)C)C1=O.CNC1CC(C)(C)CCN(CC(C)=O)C1=O.CNC1CC(C)(C)CCN(CC(C)C)C1=O.CNC1CC(C)(C)CCN(CCN(C)C)C1=O.CNC1CC(C)(C)CCN(CCOC)C1=O.
What is the InChIKey of 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is ITPUTUZLTNRTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2C13H26N2O.C12H22N2O2.C12H24N2O2.C11H22N2O/c1-13(2)6-7-16(9-8-15(4)5)12(17)11(10-13)14-3;1-12(2,3)15-8-7-13(4,5)9-10(14-6)11(15)16;1-10(2)9-15-7-6-13(3,4)8-11(14-5)12(15)16;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;1-5-13-7-6-11(2,3)8-9(12-4)10(13)14/h11,14H,6-10H2,1-5H3;10,14H,7-9H2,1-6H3;10-11,14H,6-9H2,1-5H3;10,13H,5-8H2,1-4H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one?
1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 1347.07 g/mol, XLogP of 7.61, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-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-methylpropyl)azepan-2-one;5,5-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one;1-ethyl-5,5-dimethyl-3-(methylamino)azepan-2-one;1-(2-methoxyethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 91490909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).