6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C16H31N3O — CID 114947983

IUPAC6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCC1CN(CC2(N)C3CCOC3C2(C)C)CCN1C
InChIInChI=1S/C16H31N3O/c1-5-12-10-19(8-7-18(12)4)11-16(17)13-6-9-20-14(13)15(16,2)3/h12-14H,5-11,17H2,1-4H3
InChIKeyONQSMXUHCJMMIP-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.15
Rot. Bonds3

About 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 114947983) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID114947983
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCCC1CN(CC2(N)C3CCOC3C2(C)C)CCN1C
InChIInChI=1S/C16H31N3O/c1-5-12-10-19(8-7-18(12)4)11-16(17)13-6-9-20-14(13)15(16,2)3/h12-14H,5-11,17H2,1-4H3
InChIKeyONQSMXUHCJMMIP-UHFFFAOYSA-N
XLogP1.15
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 114947983) is 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CCC1CN(CC2(N)C3CCOC3C2(C)C)CCN1C.
What is the InChIKey of 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ONQSMXUHCJMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-5-12-10-19(8-7-18(12)4)11-16(17)13-6-9-20-14(13)15(16,2)3/h12-14H,5-11,17H2,1-4H3.
What are the key properties of 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 281.44 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 114947983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).