N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide

C13H15NO3 — CID 91278827

IUPACN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide
SMILESO=CNC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H15NO3/c15-10-14-12(13-9-16-6-7-17-13)8-11-4-2-1-3-5-11/h1-2,4,6-7,9-10,12H,3,5,8H2,(H,14,15)
InChIKeyHSDHAHQYTVLQBZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.13
Rot. Bonds5

About N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide

N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide (PubChem CID 91278827) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide
PubChem CID91278827
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide
SMILESO=CNC(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C13H15NO3/c15-10-14-12(13-9-16-6-7-17-13)8-11-4-2-1-3-5-11/h1-2,4,6-7,9-10,12H,3,5,8H2,(H,14,15)
InChIKeyHSDHAHQYTVLQBZ-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide
CID 57479930
1-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylmethanamine
CID 57479931
[Cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
CID 68448045
2-Cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanamine
CID 91214374
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-(1,2,3,6-tetrahydropyridin-5-ylmethyl)ethanamine
CID 91214620
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)-N-methylethanamine
CID 91511846
[(S)-cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]carbamic acid
CID 174543521
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]ethanamine
CID 174559915

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide?
The IUPAC name of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide (CID 91278827) is N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide.
What is the SMILES notation for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide?
The canonical SMILES for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide is O=CNC(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide?
The InChIKey is HSDHAHQYTVLQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-10-14-12(13-9-16-6-7-17-13)8-11-4-2-1-3-5-11/h1-2,4,6-7,9-10,12H,3,5,8H2,(H,14,15).
What are the key properties of N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide?
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide has a molecular weight of 233.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]formamide is sourced from PubChem (CID 91278827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).