3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H26N2O4 — CID 6464488

IUPAC3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCN2CCOCC2)C(C(=O)O)C1
InChIInChI=1S/C16H26N2O4/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)17-3-4-18-5-7-22-8-6-18/h13-14H,3-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyCQKVHURRTXXQKG-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.88
Rot. Bonds5

About 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 6464488) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID6464488
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCN2CCOCC2)C(C(=O)O)C1
InChIInChI=1S/C16H26N2O4/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)17-3-4-18-5-7-22-8-6-18/h13-14H,3-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyCQKVHURRTXXQKG-UHFFFAOYSA-N
XLogP0.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 6464488) is 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCCN2CCOCC2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CQKVHURRTXXQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-11-9-13(14(16(20)21)10-12(11)2)15(19)17-3-4-18-5-7-22-8-6-18/h13-14H,3-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(2-morpholin-4-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6464488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).