3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide

C16H31N3O2 — CID 79902458

IUPAC3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19(7-3-15(17)18)14-4-8-21-16(11-14)5-9-20-10-6-16/h13-14H,3-12H2,1-2H3,(H3,17,18)
InChIKeyJUWJPOFDRHJNBS-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.00
Rot. Bonds6

About 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide

3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide (PubChem CID 79902458) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide
PubChem CID79902458
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19(7-3-15(17)18)14-4-8-21-16(11-14)5-9-20-10-6-16/h13-14H,3-12H2,1-2H3,(H3,17,18)
InChIKeyJUWJPOFDRHJNBS-UHFFFAOYSA-N
XLogP2.00
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-dioxaspiro[4.5]decan-9-yl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 79902214
3-[2-methylpropyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanethioamide
CID 79905947
3-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
CID 79906210
3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
CID 79906024
3-[ethyl(5-oxaspiro[3.5]nonan-8-yl)amino]-2-methylpropanimidamide
CID 79905622
methyl 3-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]propanoate
CID 79919754
2-[butyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]ethanol
CID 79919295
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-amine
CID 79915399
3-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbutane-1,3-diamine
CID 79897986
2-[1,9-dioxaspiro[5.5]undecan-4-yl(ethyl)amino]acetic acid
CID 79894049
3-[cyclopropyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]-N'-hydroxypropanimidamide
CID 79902210
3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile
CID 79903565

Frequently Asked Questions

What is the IUPAC name of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide (CID 79902458) is 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide?
The InChIKey is JUWJPOFDRHJNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)12-19(7-3-15(17)18)14-4-8-21-16(11-14)5-9-20-10-6-16/h13-14H,3-12H2,1-2H3,(H3,17,18).
What are the key properties of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide?
3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide has a molecular weight of 297.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 79902458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).