1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile

C17H25N2O+ — CID 826416

IUPAC1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile
SMILESCC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C17H25N2O/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17/h5-8,14H,9-12H2,1-4H3/q+1
InChIKeyVAERXKIZJOESKC-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.11
Rot. Bonds3

About 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile

1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile (PubChem CID 826416) has the molecular formula C17H25N2O+ and a molecular weight of 273.40 g/mol. Its IUPAC name is 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile
PubChem CID826416
Molecular FormulaC17H25N2O+
Molecular Weight273.40 g/mol
Exact Mass273.20
IUPAC Name1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile
SMILESCC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C17H25N2O/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17/h5-8,14H,9-12H2,1-4H3/q+1
InChIKeyVAERXKIZJOESKC-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile?
The IUPAC name of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile (CID 826416) is 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile?
The canonical SMILES for 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile is CC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile?
The InChIKey is VAERXKIZJOESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O/c1-14(2)20-16-7-5-15(6-8-16)17(13-18)9-11-19(3,4)12-10-17/h5-8,14H,9-12H2,1-4H3/q+1.
What are the key properties of 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile?
1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(4-propan-2-yloxyphenyl)piperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 826416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).