2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H25N3O5 — CID 3000065

IUPAC2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C21H25N3O5/c1-21(15-7-8-16-17(11-15)29-13-28-16)19(26)24(20(27)23-21)12-18(25)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyJUAZFBDBNOPTHP-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 3000065) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID3000065
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C21H25N3O5/c1-21(15-7-8-16-17(11-15)29-13-28-16)19(26)24(20(27)23-21)12-18(25)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H,22,25)(H,23,27)
InChIKeyJUAZFBDBNOPTHP-UHFFFAOYSA-N
XLogP2.19
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 3000065) is 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is JUAZFBDBNOPTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-21(15-7-8-16-17(11-15)29-13-28-16)19(26)24(20(27)23-21)12-18(25)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 3000065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).