2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione

C13H17N3O2 — CID 7031403

IUPAC2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1/C=N/CCCn1ccnc1
InChIInChI=1S/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-11H,1-5,7H2/b14-9+
InChIKeyWNFYSDJLGZLOSH-NTEUORMPSA-N
MW247.30 g/mol
LogP1.28
Rot. Bonds5

About 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione

2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione (PubChem CID 7031403) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione
PubChem CID7031403
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1/C=N/CCCn1ccnc1
InChIInChI=1S/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-11H,1-5,7H2/b14-9+
InChIKeyWNFYSDJLGZLOSH-NTEUORMPSA-N
XLogP1.28
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7309641
(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367599
(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368132
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
CID 93020339
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-ethyl-3-(3-imidazol-1-ylpropyl)imidazol-2-one
CID 116624386
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 61494690
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-5-amine
CID 54961387
2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-ol
CID 83208473
1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-2-carboxylic acid
CID 62873840
1-(2-imidazol-1-ylethyl)-3-methylpiperidin-4-one
CID 114500368
8-(3-imidazol-1-ylpropyl)-8-azaspiro[4.5]decane-7,9-dione
CID 5156407

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione (CID 7031403) is 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1/C=N/CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione?
The InChIKey is WNFYSDJLGZLOSH-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-11H,1-5,7H2/b14-9+.
What are the key properties of 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione?
2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione has a molecular weight of 247.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7031403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).