N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide

C16H22FN5 — CID 142827325

IUPACN-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
SMILES[H]/N=C(\C=C/C=C/F)c1nccn1C/C(=N/C(=C)C)N(C)CC
InChIInChI=1S/C16H22FN5/c1-5-21(4)15(20-13(2)3)12-22-11-10-19-16(22)14(18)8-6-7-9-17/h6-11,18H,2,5,12H2,1,3-4H3/b8-6-,9-7+,18-14+,20-15-
InChIKeyCMCMBJLGUXRQFK-XULQNMGOSA-N
MW303.38 g/mol
LogP3.17
Rot. Bonds7

About N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide

N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide (PubChem CID 142827325) has the molecular formula C16H22FN5 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide.

Molecular Properties

Compound NameN-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
PubChem CID142827325
Molecular FormulaC16H22FN5
Molecular Weight303.38 g/mol
Exact Mass303.19
IUPAC NameN-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
SMILES[H]/N=C(\C=C/C=C/F)c1nccn1C/C(=N/C(=C)C)N(C)CC
InChIInChI=1S/C16H22FN5/c1-5-21(4)15(20-13(2)3)12-22-11-10-19-16(22)14(18)8-6-7-9-17/h6-11,18H,2,5,12H2,1,3-4H3/b8-6-,9-7+,18-14+,20-15-
InChIKeyCMCMBJLGUXRQFK-XULQNMGOSA-N
XLogP3.17
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
1-[2-[[[(Z)-5-fluorohex-3-en-2-yl]-methylamino]diazenyl]ethyl]imidazol-2-amine
CID 118890855
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methyl-4-(trifluoromethyl)imidazole
CID 141974386
1-methyl-2-[(2Z,4E,6Z)-nona-2,4,6-trien-4-yl]-4-(trifluoromethyl)imidazole
CID 142001727
ethane;1-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)imidazole
CID 142004720
5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine
CID 142996659
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030218
1-[1-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030220
2-[(E)-but-1-enyl]-1-methyl-4-(trifluoromethyl)imidazole;ethane
CID 145075336

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide?
The IUPAC name of N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide (CID 142827325) is N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide.
What is the SMILES notation for N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide?
The canonical SMILES for N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide is [H]/N=C(\C=C/C=C/F)c1nccn1C/C(=N/C(=C)C)N(C)CC.
What is the InChIKey of N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide?
The InChIKey is CMCMBJLGUXRQFK-XULQNMGOSA-N. The full InChI is InChI=1S/C16H22FN5/c1-5-21(4)15(20-13(2)3)12-22-11-10-19-16(22)14(18)8-6-7-9-17/h6-11,18H,2,5,12H2,1,3-4H3/b8-6-,9-7+,18-14+,20-15-.
What are the key properties of N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide?
N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide has a molecular weight of 303.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide is sourced from PubChem (CID 142827325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).