4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one

C12H24N2O2 — CID 63888878

IUPAC4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one
SMILESCCC(CC)(CO)NC1CCCNC(=O)C1
InChIInChI=1S/C12H24N2O2/c1-3-12(4-2,9-15)14-10-6-5-7-13-11(16)8-10/h10,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyWBPCNKMTKCWNEY-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.80
Rot. Bonds5

About 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one

4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one (PubChem CID 63888878) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one
PubChem CID63888878
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one
SMILESCCC(CC)(CO)NC1CCCNC(=O)C1
InChIInChI=1S/C12H24N2O2/c1-3-12(4-2,9-15)14-10-6-5-7-13-11(16)8-10/h10,14-15H,3-9H2,1-2H3,(H,13,16)
InChIKeyWBPCNKMTKCWNEY-UHFFFAOYSA-N
XLogP0.80
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one?
The IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one (CID 63888878) is 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one?
The canonical SMILES for 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one is CCC(CC)(CO)NC1CCCNC(=O)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one?
The InChIKey is WBPCNKMTKCWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-12(4-2,9-15)14-10-6-5-7-13-11(16)8-10/h10,14-15H,3-9H2,1-2H3,(H,13,16).
What are the key properties of 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one?
4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pentan-3-ylamino]azepan-2-one is sourced from PubChem (CID 63888878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).