N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide

C11H17NO2 — CID 89337160

IUPACN-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOCCNC(=O)C1=CC(C)CC=C1
InChIInChI=1S/C11H17NO2/c1-9-4-3-5-10(8-9)11(13)12-6-7-14-2/h3,5,8-9H,4,6-7H2,1-2H3,(H,12,13)
InChIKeyQZPBISMXYCGBDZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.27
Rot. Bonds4

About N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide

N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 89337160) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID89337160
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC NameN-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOCCNC(=O)C1=CC(C)CC=C1
InChIInChI=1S/C11H17NO2/c1-9-4-3-5-10(8-9)11(13)12-6-7-14-2/h3,5,8-9H,4,6-7H2,1-2H3,(H,12,13)
InChIKeyQZPBISMXYCGBDZ-UHFFFAOYSA-N
XLogP1.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide (CID 89337160) is N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide is COCCNC(=O)C1=CC(C)CC=C1.
What is the InChIKey of N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QZPBISMXYCGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9-4-3-5-10(8-9)11(13)12-6-7-14-2/h3,5,8-9H,4,6-7H2,1-2H3,(H,12,13).
What are the key properties of N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide?
N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 195.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).