5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride

C13H17ClN4O — CID 70341389

IUPAC5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride
SMILESCC(C)(C)c1cn(N=Cc2cccnc2)c(=O)[nH]1.Cl
InChIInChI=1S/C13H16N4O.ClH/c1-13(2,3)11-9-17(12(18)16-11)15-8-10-5-4-6-14-7-10;/h4-9H,1-3H3,(H,16,18);1H
InChIKeyCPUIWRIBGUIONU-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.17
Rot. Bonds2

About 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride

5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride (PubChem CID 70341389) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride
PubChem CID70341389
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride
SMILESCC(C)(C)c1cn(N=Cc2cccnc2)c(=O)[nH]1.Cl
InChIInChI=1S/C13H16N4O.ClH/c1-13(2,3)11-9-17(12(18)16-11)15-8-10-5-4-6-14-7-10;/h4-9H,1-3H3,(H,16,18);1H
InChIKeyCPUIWRIBGUIONU-UHFFFAOYSA-N
XLogP2.17
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[(E)-pyridin-3-ylmethylideneamino]-1H-imidazol-2-one
CID 19350745
3,4-dimethyl-5-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one
CID 54354310
6-methyl-4-[(Z)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 6035169
3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6881688
1-pyridin-3-yl-N-(1,2,4-triazol-4-yl)methanimine
CID 660525
5-hydroxy-6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 165363549
(Z)-N-(benzimidazol-1-yl)-1-pyridin-3-ylmethanimine
CID 5422737
4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 6898358
6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydropyrazin-3-one
CID 172942188
ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate
CID 70338013
8-methoxy-3-(pyridin-3-ylmethylideneamino)-5H-pyrimido[5,4-b]indol-4-one
CID 914353
7-methoxy-3-[(E)-pyridin-3-ylmethylideneamino]-5H-pyrimido[5,4-b]indol-4-one
CID 6889491

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride?
The IUPAC name of 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride (CID 70341389) is 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride.
What is the SMILES notation for 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride?
The canonical SMILES for 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride is CC(C)(C)c1cn(N=Cc2cccnc2)c(=O)[nH]1.Cl.
What is the InChIKey of 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride?
The InChIKey is CPUIWRIBGUIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.ClH/c1-13(2,3)11-9-17(12(18)16-11)15-8-10-5-4-6-14-7-10;/h4-9H,1-3H3,(H,16,18);1H.
What are the key properties of 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride?
5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride has a molecular weight of 280.76 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride is sourced from PubChem (CID 70341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).