4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one

C11H20N2O2 — CID 115454770

IUPAC4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
SMILESO=C1CC(NCC2(CO)CC2)CCCN1
InChIInChI=1S/C11H20N2O2/c14-8-11(3-4-11)7-13-9-2-1-5-12-10(15)6-9/h9,13-14H,1-8H2,(H,12,15)
InChIKeyLTXBNZDKUSKUPG-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.02
Rot. Bonds4

About 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one

4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one (PubChem CID 115454770) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
PubChem CID115454770
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
SMILESO=C1CC(NCC2(CO)CC2)CCCN1
InChIInChI=1S/C11H20N2O2/c14-8-11(3-4-11)7-13-9-2-1-5-12-10(15)6-9/h9,13-14H,1-8H2,(H,12,15)
InChIKeyLTXBNZDKUSKUPG-UHFFFAOYSA-N
XLogP0.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-Difluoro-3-hydroxypropyl)amino]azepan-2-one
CID 106176831
4-[Cyclopropyl(2-hydroxyethyl)amino]azepan-2-one
CID 63887903
4-[3-Hydroxypropyl(propan-2-yl)amino]azepan-2-one
CID 63888102
4-[(2-Cyclopropyl-2-hydroxyethyl)amino]azepan-2-one
CID 63888684
4-[3-(Hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
CID 63888700
4-[3-(Hydroxymethyl)pentan-3-ylamino]azepan-2-one
CID 63888878
4-[(3-Hydroxypropyl)amino]azepan-2-one
CID 63905214
4-(1-Hydroxybutan-2-ylamino)azepan-2-one
CID 63905382
4-[(1-Hydroxy-2-methylpropan-2-yl)amino]azepan-2-one
CID 63905384
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
CID 63905395
4-[(1-Hydroxy-2-methylbutan-2-yl)amino]azepan-2-one
CID 64548731
4-(3-Hydroxybutylamino)azepan-2-one
CID 64911243

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one (CID 115454770) is 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one is O=C1CC(NCC2(CO)CC2)CCCN1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one?
The InChIKey is LTXBNZDKUSKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-8-11(3-4-11)7-13-9-2-1-5-12-10(15)6-9/h9,13-14H,1-8H2,(H,12,15).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one?
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one has a molecular weight of 212.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one is sourced from PubChem (CID 115454770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).