N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide

C18H27N3O — CID 5307608

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCC1CCc2nn(CC(=O)NCCC3=CCCCC3)cc2C1
InChIInChI=1S/C18H27N3O/c1-14-7-8-17-16(11-14)12-21(20-17)13-18(22)19-10-9-15-5-3-2-4-6-15/h5,12,14H,2-4,6-11,13H2,1H3,(H,19,22)
InChIKeyOIEJVHPBXDKDQY-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5307608) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5307608
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCC1CCc2nn(CC(=O)NCCC3=CCCCC3)cc2C1
InChIInChI=1S/C18H27N3O/c1-14-7-8-17-16(11-14)12-21(20-17)13-18(22)19-10-9-15-5-3-2-4-6-15/h5,12,14H,2-4,6-11,13H2,1H3,(H,19,22)
InChIKeyOIEJVHPBXDKDQY-UHFFFAOYSA-N
XLogP3.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5307608) is N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide is CC1CCc2nn(CC(=O)NCCC3=CCCCC3)cc2C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is OIEJVHPBXDKDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14-7-8-17-16(11-14)12-21(20-17)13-18(22)19-10-9-15-5-3-2-4-6-15/h5,12,14H,2-4,6-11,13H2,1H3,(H,19,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 301.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5307608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).