3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide

C16H23N3O2 — CID 79902462

IUPAC3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H23N3O2/c1-19(13-4-2-3-12(9-13)15(17)18)14-5-7-21-16(10-14)6-8-20-11-16/h2-4,9,14H,5-8,10-11H2,1H3,(H3,17,18)
InChIKeyBSUUCAVQZZDHQZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.74
Rot. Bonds3

About 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide

3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide (PubChem CID 79902462) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
PubChem CID79902462
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C16H23N3O2/c1-19(13-4-2-3-12(9-13)15(17)18)14-5-7-21-16(10-14)6-8-20-11-16/h2-4,9,14H,5-8,10-11H2,1H3,(H3,17,18)
InChIKeyBSUUCAVQZZDHQZ-UHFFFAOYSA-N
XLogP1.74
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.74
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-N-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-N-methylbenzene-1,3-diamine
CID 79894066
4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide
CID 79902467
3-(2,6-dioxaspiro[4.5]decan-9-yloxy)-4-methylbenzenecarboximidamide
CID 107657216
3-[(1,1-dioxothiolan-3-yl)-methylamino]benzenecarboximidamide
CID 55142333
N-[(4-aminophenyl)methyl]-N-methyl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894065
2,6-dioxaspiro[4.5]decane-9-carboximidamide
CID 79906061
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739133
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
2-[4-(2,6-dioxaspiro[4.5]decan-9-yloxy)phenyl]ethanimidamide
CID 79902475
N-methyl-N-(piperidin-4-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79899720
3-[methyl-[(4-methylmorpholin-2-yl)methyl]amino]benzenecarboximidamide
CID 79171067
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide (CID 79902462) is 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)C2CCOC3(CCOC3)C2)c1.
What is the InChIKey of 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is BSUUCAVQZZDHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-19(13-4-2-3-12(9-13)15(17)18)14-5-7-21-16(10-14)6-8-20-11-16/h2-4,9,14H,5-8,10-11H2,1H3,(H3,17,18).
What are the key properties of 3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide?
3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 289.38 g/mol, XLogP of 1.74, 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-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 79902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).