4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one

C20H27FN4O — CID 88999617

IUPAC4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one
SMILES[H]/N=C/C=C(\N)c1cn(C(CCC)CCCC)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-3-5-7-16(6-4-2)24-14-19(18(23)12-13-22)25(20(24)26)17-10-8-15(21)9-11-17/h8-14,16,22H,3-7,23H2,1-2H3/b18-12-,22-13+
InChIKeyHNMNDBRJKXLEPV-MYECPZRPSA-N
MW358.46 g/mol
LogP4.26
Rot. Bonds9

About 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one

4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one (PubChem CID 88999617) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one
PubChem CID88999617
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one
SMILES[H]/N=C/C=C(\N)c1cn(C(CCC)CCCC)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-3-5-7-16(6-4-2)24-14-19(18(23)12-13-22)25(20(24)26)17-10-8-15(21)9-11-17/h8-14,16,22H,3-7,23H2,1-2H3/b18-12-,22-13+
InChIKeyHNMNDBRJKXLEPV-MYECPZRPSA-N
XLogP4.26
TPSA76.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one (CID 88999617) is 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one is [H]/N=C/C=C(\N)c1cn(C(CCC)CCCC)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one?
The InChIKey is HNMNDBRJKXLEPV-MYECPZRPSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-3-5-7-16(6-4-2)24-14-19(18(23)12-13-22)25(20(24)26)17-10-8-15(21)9-11-17/h8-14,16,22H,3-7,23H2,1-2H3/b18-12-,22-13+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one?
4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one has a molecular weight of 358.46 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-3-(4-fluorophenyl)-1-octan-4-ylimidazol-2-one is sourced from PubChem (CID 88999617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).