6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H26N2O3 — CID 43396446

IUPAC6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)CCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-17(4-2)11-7-10-16-14(18)12-8-5-6-9-13(12)15(19)20/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyZRLFJDWGYFVYPP-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.50
Rot. Bonds8

About 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43396446) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43396446
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(CC)CCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-17(4-2)11-7-10-16-14(18)12-8-5-6-9-13(12)15(19)20/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyZRLFJDWGYFVYPP-UHFFFAOYSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
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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Related Compounds

(1S,6R)-6-[2-(diethylamino)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39202618
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114171113
6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106305133
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 113494468

Frequently Asked Questions

What is the IUPAC name of 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 43396446) is 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(CC)CCCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZRLFJDWGYFVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-17(4-2)11-7-10-16-14(18)12-8-5-6-9-13(12)15(19)20/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43396446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).