3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide

C16H22N2O3 — CID 107657216

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)c(OC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H22N2O3/c1-11-2-3-12(15(17)18)8-14(11)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H3,17,18)
InChIKeyMPNJRSGGJOBVPJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.00
Rot. Bonds3

About 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide

3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide (PubChem CID 107657216) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
PubChem CID107657216
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)c(OC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H22N2O3/c1-11-2-3-12(15(17)18)8-14(11)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H3,17,18)
InChIKeyMPNJRSGGJOBVPJ-UHFFFAOYSA-N
XLogP2.00
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
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

2-[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanimidamide
CID 79902475
4-amino-3-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79900845
9-(2,3-dimethylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 103432370
3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
CID 79902462
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-fluoro-2-methylaniline
CID 114415938
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methoxyaniline
CID 79904832
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
9-(3-fluoro-4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 107171386
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-2,5-dimethylaniline
CID 79898685
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-methylpyridin-2-amine
CID 79905053
4-(2,6-dioxaspiro[4.5]decan-9-yloxy)-3-fluorobenzoic acid
CID 107690082
[3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methoxyphenyl]methanol
CID 79898781

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide (CID 107657216) is 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(C)c(OC2CCOC3(CCOC3)C2)c1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide?
The InChIKey is MPNJRSGGJOBVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-2-3-12(15(17)18)8-14(11)21-13-4-6-20-16(9-13)5-7-19-10-16/h2-3,8,13H,4-7,9-10H2,1H3,(H3,17,18).
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide?
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide has a molecular weight of 290.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide is sourced from PubChem (CID 107657216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).