N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide

C23H34N4O — CID 71654667

IUPACN-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide
SMILESC=CCCCCCc1cn(CCNC(=O)c2ccc(CCCCC)cc2)nn1
InChIInChI=1S/C23H34N4O/c1-3-5-7-8-10-12-22-19-27(26-25-22)18-17-24-23(28)21-15-13-20(14-16-21)11-9-6-4-2/h3,13-16,19H,1,4-12,17-18H2,2H3,(H,24,28)
InChIKeyOLQKZQKOOOPYPB-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.73
Rot. Bonds14

About N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide

N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide (PubChem CID 71654667) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide
PubChem CID71654667
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC NameN-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide
SMILESC=CCCCCCc1cn(CCNC(=O)c2ccc(CCCCC)cc2)nn1
InChIInChI=1S/C23H34N4O/c1-3-5-7-8-10-12-22-19-27(26-25-22)18-17-24-23(28)21-15-13-20(14-16-21)11-9-6-4-2/h3,13-16,19H,1,4-12,17-18H2,2H3,(H,24,28)
InChIKeyOLQKZQKOOOPYPB-UHFFFAOYSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide?
The IUPAC name of N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide (CID 71654667) is N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide.
What is the SMILES notation for N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide?
The canonical SMILES for N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide is C=CCCCCCc1cn(CCNC(=O)c2ccc(CCCCC)cc2)nn1.
What is the InChIKey of N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide?
The InChIKey is OLQKZQKOOOPYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-3-5-7-8-10-12-22-19-27(26-25-22)18-17-24-23(28)21-15-13-20(14-16-21)11-9-6-4-2/h3,13-16,19H,1,4-12,17-18H2,2H3,(H,24,28).
What are the key properties of N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide?
N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide has a molecular weight of 382.55 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide is sourced from PubChem (CID 71654667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).