1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

C16H31N3O2 — CID 97409230

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2CCN(C)C
InChIInChI=1S/C16H31N3O2/c1-14(2)15(20)18-7-5-16(6-8-18)13-21-12-11-19(16)10-9-17(3)4/h14H,5-13H2,1-4H3
InChIKeyHDGDQICYSHWVSR-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.90
Rot. Bonds4

About 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (PubChem CID 97409230) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
PubChem CID97409230
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)COCCN2CCN(C)C
InChIInChI=1S/C16H31N3O2/c1-14(2)15(20)18-7-5-16(6-8-18)13-21-12-11-19(16)10-9-17(3)4/h14H,5-13H2,1-4H3
InChIKeyHDGDQICYSHWVSR-UHFFFAOYSA-N
XLogP0.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one (CID 97409230) is 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(CC1)COCCN2CCN(C)C.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
The InChIKey is HDGDQICYSHWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-14(2)15(20)18-7-5-16(6-8-18)13-21-12-11-19(16)10-9-17(3)4/h14H,5-13H2,1-4H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one?
1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one has a molecular weight of 297.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97409230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).