4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine

C35H38N4 — CID 25139329

IUPAC4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine
SMILESCCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C35H38N4/c1-2-25-38(34-23-17-30(18-24-34)16-15-29-11-5-3-6-12-29)26-9-10-27-39-28-35(36-37-39)33-21-19-32(20-22-33)31-13-7-4-8-14-31/h3-8,11-14,17,19-22,28,34H,2,9-10,18,23-27H2,1H3
InChIKeyVZFYQAAXSLVYIL-UHFFFAOYSA-N
MW514.72 g/mol
LogP7.63
Rot. Bonds10

About 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine

4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine (PubChem CID 25139329) has the molecular formula C35H38N4 and a molecular weight of 514.72 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine
PubChem CID25139329
Molecular FormulaC35H38N4
Molecular Weight514.72 g/mol
Exact Mass514.31
IUPAC Name4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine
SMILESCCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIInChI=1S/C35H38N4/c1-2-25-38(34-23-17-30(18-24-34)16-15-29-11-5-3-6-12-29)26-9-10-27-39-28-35(36-37-39)33-21-19-32(20-22-33)31-13-7-4-8-14-31/h3-8,11-14,17,19-22,28,34H,2,9-10,18,23-27H2,1H3
InChIKeyVZFYQAAXSLVYIL-UHFFFAOYSA-N
XLogP7.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine 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 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine?
The IUPAC name of 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine (CID 25139329) is 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine?
The canonical SMILES for 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine is CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine?
The InChIKey is VZFYQAAXSLVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4/c1-2-25-38(34-23-17-30(18-24-34)16-15-29-11-5-3-6-12-29)26-9-10-27-39-28-35(36-37-39)33-21-19-32(20-22-33)31-13-7-4-8-14-31/h3-8,11-14,17,19-22,28,34H,2,9-10,18,23-27H2,1H3.
What are the key properties of 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine?
4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine has a molecular weight of 514.72 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)-N-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]-N-propylcyclohex-3-en-1-amine is sourced from PubChem (CID 25139329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).