N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

C18H23N3O — CID 90441925

IUPACN-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESC=C/C(=C\C=C\Cc1ccc(NC2=NCCN2)cc1)OCC
InChIInChI=1S/C18H23N3O/c1-3-17(22-4-2)8-6-5-7-15-9-11-16(12-10-15)21-18-19-13-14-20-18/h3,5-6,8-12H,1,4,7,13-14H2,2H3,(H2,19,20,21)/b6-5+,17-8+
InChIKeyQFCXZZIDLMAQDY-KRWGHNRWSA-N
MW297.40 g/mol
LogP3.26
Rot. Bonds7

About N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 90441925) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID90441925
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESC=C/C(=C\C=C\Cc1ccc(NC2=NCCN2)cc1)OCC
InChIInChI=1S/C18H23N3O/c1-3-17(22-4-2)8-6-5-7-15-9-11-16(12-10-15)21-18-19-13-14-20-18/h3,5-6,8-12H,1,4,7,13-14H2,2H3,(H2,19,20,21)/b6-5+,17-8+
InChIKeyQFCXZZIDLMAQDY-KRWGHNRWSA-N
XLogP3.26
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (CID 90441925) is N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is C=C/C(=C\C=C\Cc1ccc(NC2=NCCN2)cc1)OCC.
What is the InChIKey of N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is QFCXZZIDLMAQDY-KRWGHNRWSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-17(22-4-2)8-6-5-7-15-9-11-16(12-10-15)21-18-19-13-14-20-18/h3,5-6,8-12H,1,4,7,13-14H2,2H3,(H2,19,20,21)/b6-5+,17-8+.
What are the key properties of N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 297.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,4E)-5-ethoxyhepta-2,4,6-trienyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 90441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).