8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C16H20N2O3 — CID 60987198

IUPAC8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H20N2O3/c1-19-14-4-2-13(3-5-14)18-15(12-17)6-8-16(9-7-15)20-10-11-21-16/h2-5,18H,6-11H2,1H3
InChIKeyHTPGRHOLHGLZEP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.69
Rot. Bonds3

About 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 60987198) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID60987198
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESCOc1ccc(NC2(C#N)CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H20N2O3/c1-19-14-4-2-13(3-5-14)18-15(12-17)6-8-16(9-7-15)20-10-11-21-16/h2-5,18H,6-11H2,1H3
InChIKeyHTPGRHOLHGLZEP-UHFFFAOYSA-N
XLogP2.69
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 61006257
3-(4-methoxyanilino)thiolane-3-carbonitrile
CID 60988161
3-cyclopropyl-1-(4-methoxyanilino)cyclohexane-1-carbonitrile
CID 64624840
8-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 10934332
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
4-(4-fluoroanilino)oxane-4-carbonitrile
CID 60986746
1-(4-methoxyanilino)-2,4,4-trimethylcyclopentane-1-carbonitrile
CID 106661422
1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64756359
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 112875084
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)propanamide
CID 109028531
6-hydroxy-3-(4-methoxyanilino)-2H-1-benzofuran-3-carbonitrile
CID 60987196

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 60987198) is 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is COc1ccc(NC2(C#N)CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is HTPGRHOLHGLZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-19-14-4-2-13(3-5-14)18-15(12-17)6-8-16(9-7-15)20-10-11-21-16/h2-5,18H,6-11H2,1H3.
What are the key properties of 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 60987198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).