N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide

C20H28N4O2 — CID 166223727

IUPACN-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCCOC1CC(NC(=O)c2ccccc2Cn2cncn2)C1(C)C
InChIInChI=1S/C20H28N4O2/c1-4-5-10-26-18-11-17(20(18,2)3)23-19(25)16-9-7-6-8-15(16)12-24-14-21-13-22-24/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,23,25)
InChIKeyVOCXUNCFVCEWNA-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.04
Rot. Bonds8

About N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide

N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 166223727) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID166223727
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCCOC1CC(NC(=O)c2ccccc2Cn2cncn2)C1(C)C
InChIInChI=1S/C20H28N4O2/c1-4-5-10-26-18-11-17(20(18,2)3)23-19(25)16-9-7-6-8-15(16)12-24-14-21-13-22-24/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,23,25)
InChIKeyVOCXUNCFVCEWNA-UHFFFAOYSA-N
XLogP3.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide 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 N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide (CID 166223727) is N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide is CCCCOC1CC(NC(=O)c2ccccc2Cn2cncn2)C1(C)C.
What is the InChIKey of N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is VOCXUNCFVCEWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-5-10-26-18-11-17(20(18,2)3)23-19(25)16-9-7-6-8-15(16)12-24-14-21-13-22-24/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,23,25).
What are the key properties of N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 356.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 166223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).