5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one

C21H25FN6O — CID 163858661

IUPAC5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
SMILESC/C=C(\C=C(/C)F)C1/C(=N/Cc2cccnc2)NC(=O)N1CCCn1ccnc1
InChIInChI=1S/C21H25FN6O/c1-3-18(12-16(2)22)19-20(25-14-17-6-4-7-23-13-17)26-21(29)28(19)10-5-9-27-11-8-24-15-27/h3-4,6-8,11-13,15,19H,5,9-10,14H2,1-2H3,(H,25,26,29)/b16-12+,18-3+
InChIKeyPAPHNORTIJBDBL-QOTLHLCGSA-N
MW396.47 g/mol
LogP3.48
Rot. Bonds8

About 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one

5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one (PubChem CID 163858661) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one.

Molecular Properties

Compound Name5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
PubChem CID163858661
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
SMILESC/C=C(\C=C(/C)F)C1/C(=N/Cc2cccnc2)NC(=O)N1CCCn1ccnc1
InChIInChI=1S/C21H25FN6O/c1-3-18(12-16(2)22)19-20(25-14-17-6-4-7-23-13-17)26-21(29)28(19)10-5-9-27-11-8-24-15-27/h3-4,6-8,11-13,15,19H,5,9-10,14H2,1-2H3,(H,25,26,29)/b16-12+,18-3+
InChIKeyPAPHNORTIJBDBL-QOTLHLCGSA-N
XLogP3.48
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
CID 135922964
4-butylimino-5-(2,3-difluorophenyl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135871078
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
CID 17052847
N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-2-carboxamide
CID 119069459
5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-methyliminoimidazolidin-2-one
CID 135871050
4-(hydroxymethyl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46982431
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7182567
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 780369
5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
CID 143667509
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 10786515
5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
CID 135871082
(4E,5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358840

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one?
The IUPAC name of 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one (CID 163858661) is 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one.
What is the SMILES notation for 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one?
The canonical SMILES for 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one is C/C=C(\C=C(/C)F)C1/C(=N/Cc2cccnc2)NC(=O)N1CCCn1ccnc1.
What is the InChIKey of 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one?
The InChIKey is PAPHNORTIJBDBL-QOTLHLCGSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-3-18(12-16(2)22)19-20(25-14-17-6-4-7-23-13-17)26-21(29)28(19)10-5-9-27-11-8-24-15-27/h3-4,6-8,11-13,15,19H,5,9-10,14H2,1-2H3,(H,25,26,29)/b16-12+,18-3+.
What are the key properties of 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one?
5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one has a molecular weight of 396.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one is sourced from PubChem (CID 163858661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).