3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol

C23H26FN3O — CID 142174320

IUPAC3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol
SMILES[H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCCO)c1)\c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c1-3-4-5-7-17(2)22(23(25)18-8-10-20(24)11-9-18)19-12-14-27-21(16-19)26-13-6-15-28/h3-5,7-12,14,16,25,28H,6,13,15H2,1-2H3,(H,26,27)/b4-3-,7-5-,22-17+,25-23+
InChIKeyGJTGINWNYONJQK-AMGMCDAMSA-N
MW379.48 g/mol
LogP4.99
Rot. Bonds9

About 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 142174320) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID142174320
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol
SMILES[H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCCO)c1)\c1ccc(F)cc1
InChIInChI=1S/C23H26FN3O/c1-3-4-5-7-17(2)22(23(25)18-8-10-20(24)11-9-18)19-12-14-27-21(16-19)26-13-6-15-28/h3-5,7-12,14,16,25,28H,6,13,15H2,1-2H3,(H,26,27)/b4-3-,7-5-,22-17+,25-23+
InChIKeyGJTGINWNYONJQK-AMGMCDAMSA-N
XLogP4.99
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol (CID 142174320) is 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol is [H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCCO)c1)\c1ccc(F)cc1.
What is the InChIKey of 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is GJTGINWNYONJQK-AMGMCDAMSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-3-4-5-7-17(2)22(23(25)18-8-10-20(24)11-9-18)19-12-14-27-21(16-19)26-13-6-15-28/h3-5,7-12,14,16,25,28H,6,13,15H2,1-2H3,(H,26,27)/b4-3-,7-5-,22-17+,25-23+.
What are the key properties of 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 379.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 142174320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).