2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide

C28H44N6O — CID 10790899

IUPAC2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide
SMILESCCCCCCCCCCCCn1nnc(C(C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-34-32-27(31-33-34)25(20-29)28(35)30-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,25H,6-15,19H2,1-5H3,(H,30,35)
InChIKeySXTOQJFHISQVRT-UHFFFAOYSA-N
MW480.70 g/mol
LogP7.09
Rot. Bonds16

About 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide

2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide (PubChem CID 10790899) has the molecular formula C28H44N6O and a molecular weight of 480.70 g/mol. Its IUPAC name is 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide
PubChem CID10790899
Molecular FormulaC28H44N6O
Molecular Weight480.70 g/mol
Exact Mass480.36
IUPAC Name2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide
SMILESCCCCCCCCCCCCn1nnc(C(C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-34-32-27(31-33-34)25(20-29)28(35)30-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,25H,6-15,19H2,1-5H3,(H,30,35)
InChIKeySXTOQJFHISQVRT-UHFFFAOYSA-N
XLogP7.09
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide 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-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide?
The IUPAC name of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide (CID 10790899) is 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide.
What is the SMILES notation for 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide?
The canonical SMILES for 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide is CCCCCCCCCCCCn1nnc(C(C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide?
The InChIKey is SXTOQJFHISQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-34-32-27(31-33-34)25(20-29)28(35)30-26-23(21(2)3)17-16-18-24(26)22(4)5/h16-18,21-22,25H,6-15,19H2,1-5H3,(H,30,35).
What are the key properties of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide?
2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide has a molecular weight of 480.70 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)acetamide is sourced from PubChem (CID 10790899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).