2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile

C17H23N3 — CID 107111426

IUPAC2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCNCC12CCCCC2
InChIInChI=1S/C17H23N3/c1-14-6-5-7-15(12-18)16(14)20-11-10-19-13-17(20)8-3-2-4-9-17/h5-7,19H,2-4,8-11,13H2,1H3
InChIKeyLVAWUERMJXFWEY-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.98
Rot. Bonds1

About 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile

2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile (PubChem CID 107111426) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile
PubChem CID107111426
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCNCC12CCCCC2
InChIInChI=1S/C17H23N3/c1-14-6-5-7-15(12-18)16(14)20-11-10-19-13-17(20)8-3-2-4-9-17/h5-7,19H,2-4,8-11,13H2,1H3
InChIKeyLVAWUERMJXFWEY-UHFFFAOYSA-N
XLogP2.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile 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 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile (CID 107111426) is 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCNCC12CCCCC2.
What is the InChIKey of 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile?
The InChIKey is LVAWUERMJXFWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-14-6-5-7-15(12-18)16(14)20-11-10-19-13-17(20)8-3-2-4-9-17/h5-7,19H,2-4,8-11,13H2,1H3.
What are the key properties of 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile?
2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107111426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).