4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one

C12H24N2O3 — CID 106255434

IUPAC4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one
SMILESCOCCC(C)(O)CNC1CCCNC(=O)C1
InChIInChI=1S/C12H24N2O3/c1-12(16,5-7-17-2)9-14-10-4-3-6-13-11(15)8-10/h10,14,16H,3-9H2,1-2H3,(H,13,15)
InChIKeyNMVLVGANVORFRI-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.03
Rot. Bonds6

About 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one

4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one (PubChem CID 106255434) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one
PubChem CID106255434
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one
SMILESCOCCC(C)(O)CNC1CCCNC(=O)C1
InChIInChI=1S/C12H24N2O3/c1-12(16,5-7-17-2)9-14-10-4-3-6-13-11(15)8-10/h10,14,16H,3-9H2,1-2H3,(H,13,15)
InChIKeyNMVLVGANVORFRI-UHFFFAOYSA-N
XLogP0.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-methyl-1-[(3-methylcyclohexyl)amino]butan-2-ol
CID 103699567
4-methoxy-2-methyl-1-[(4-methylcycloheptyl)amino]butan-2-ol
CID 106249580
1-[(1,1-dioxothian-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106249315
4-(2,2,3,3-tetrafluoropropylamino)azepan-2-one
CID 106291237
4-(cyclopentylmethylamino)azepan-2-one
CID 63905028
4-methoxy-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]amino]butan-2-ol
CID 102609647
4-methoxy-2-methyl-1-[(3-methylcyclopentyl)amino]butan-2-ol
CID 103699568
1-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 103784233
4-(2-aminoethylamino)azepan-2-one
CID 63887291
trans-(1R,2R)-2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]cyclohexan-1-ol
CID 106255147
4-(4-hydroxybutylamino)azepan-2-one
CID 106841878
(3S)-N-(2-hydroxy-4-methoxy-2-methylbutyl)piperidine-3-carboxamide
CID 106254036

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one?
The IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one (CID 106255434) is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one?
The canonical SMILES for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one is COCCC(C)(O)CNC1CCCNC(=O)C1.
What is the InChIKey of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one?
The InChIKey is NMVLVGANVORFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(16,5-7-17-2)9-14-10-4-3-6-13-11(15)8-10/h10,14,16H,3-9H2,1-2H3,(H,13,15).
What are the key properties of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one?
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one has a molecular weight of 244.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]azepan-2-one is sourced from PubChem (CID 106255434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).