4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one

C12H22N2O3 — CID 81130451

IUPAC4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one
SMILESO=C1CC(NCC2(O)CCOCC2)CCCN1
InChIInChI=1S/C12H22N2O3/c15-11-8-10(2-1-5-13-11)14-9-12(16)3-6-17-7-4-12/h10,14,16H,1-9H2,(H,13,15)
InChIKeyDHPRYJKXYTUTIZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.21
Rot. Bonds3

About 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one

4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one (PubChem CID 81130451) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one
PubChem CID81130451
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one
SMILESO=C1CC(NCC2(O)CCOCC2)CCCN1
InChIInChI=1S/C12H22N2O3/c15-11-8-10(2-1-5-13-11)14-9-12(16)3-6-17-7-4-12/h10,14,16H,1-9H2,(H,13,15)
InChIKeyDHPRYJKXYTUTIZ-UHFFFAOYSA-N
XLogP-0.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(hydroxymethyl)cyclopropyl]methylamino]azepan-2-one
CID 115454770
4-[(1-methylcyclopentyl)methylamino]azepan-2-one
CID 63889274
4-(2-morpholin-4-ylethylamino)azepan-2-one
CID 63904459
4-(2-aminoethylamino)azepan-2-one
CID 63887291
4-(cyclopentylmethylamino)azepan-2-one
CID 63905028
3-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one
CID 106100788
5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]pyrrolidin-2-one
CID 107529723
4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]oxan-4-ol
CID 81130670
4-[[(3-ethylcyclohexyl)amino]methyl]oxan-4-ol
CID 79033062
1-[(oxan-4-ylamino)methyl]cyclohexan-1-ol
CID 60908974
4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]oxan-4-ol
CID 81131365
4-[(6-oxaspiro[4.5]decan-9-ylamino)methyl]oxan-4-ol
CID 81130792

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one (CID 81130451) is 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one is O=C1CC(NCC2(O)CCOCC2)CCCN1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one?
The InChIKey is DHPRYJKXYTUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c15-11-8-10(2-1-5-13-11)14-9-12(16)3-6-17-7-4-12/h10,14,16H,1-9H2,(H,13,15).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one?
4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one has a molecular weight of 242.32 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methylamino]azepan-2-one is sourced from PubChem (CID 81130451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).