2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide

C22H36N2O2 — CID 11046614

IUPAC2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide
SMILESC=CCN(CC=C)C(C(=O)NCCCCCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C22H36N2O2/c1-6-9-10-11-12-23-21(26)20(24(13-7-2)14-8-3)18-15-19(25)17-22(4,5)16-18/h7-8,15,20H,2-3,6,9-14,16-17H2,1,4-5H3,(H,23,26)
InChIKeyDYAAQXINOIODFJ-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.04
Rot. Bonds12

About 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide

2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide (PubChem CID 11046614) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide
PubChem CID11046614
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide
SMILESC=CCN(CC=C)C(C(=O)NCCCCCC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C22H36N2O2/c1-6-9-10-11-12-23-21(26)20(24(13-7-2)14-8-3)18-15-19(25)17-22(4,5)16-18/h7-8,15,20H,2-3,6,9-14,16-17H2,1,4-5H3,(H,23,26)
InChIKeyDYAAQXINOIODFJ-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide (CID 11046614) is 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide is C=CCN(CC=C)C(C(=O)NCCCCCC)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide?
The InChIKey is DYAAQXINOIODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-6-9-10-11-12-23-21(26)20(24(13-7-2)14-8-3)18-15-19(25)17-22(4,5)16-18/h7-8,15,20H,2-3,6,9-14,16-17H2,1,4-5H3,(H,23,26).
What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide?
2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide has a molecular weight of 360.54 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)-N-hexylacetamide is sourced from PubChem (CID 11046614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).