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

C22H24FN3O — CID 142174330

IUPAC2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol
SMILES[H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCO)c1)\c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c1-3-4-5-6-16(2)21(22(24)17-7-9-19(23)10-8-17)18-11-12-25-20(15-18)26-13-14-27/h3-12,15,24,27H,13-14H2,1-2H3,(H,25,26)/b4-3-,6-5-,21-16+,24-22+
InChIKeyFYWWEQSLGXTLRI-ZDRVRWNCSA-N
MW365.45 g/mol
LogP4.60
Rot. Bonds8

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

2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol (PubChem CID 142174330) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol
PubChem CID142174330
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol
SMILES[H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCO)c1)\c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c1-3-4-5-6-16(2)21(22(24)17-7-9-19(23)10-8-17)18-11-12-25-20(15-18)26-13-14-27/h3-12,15,24,27H,13-14H2,1-2H3,(H,25,26)/b4-3-,6-5-,21-16+,24-22+
InChIKeyFYWWEQSLGXTLRI-ZDRVRWNCSA-N
XLogP4.60
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol (CID 142174330) is 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol is [H]/N=C(C(=C(C)/C=C\C=C/C)/c1ccnc(NCCO)c1)\c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is FYWWEQSLGXTLRI-ZDRVRWNCSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-3-4-5-6-16(2)21(22(24)17-7-9-19(23)10-8-17)18-11-12-25-20(15-18)26-13-14-27/h3-12,15,24,27H,13-14H2,1-2H3,(H,25,26)/b4-3-,6-5-,21-16+,24-22+.
What are the key properties of 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 365.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2E,4Z,6Z)-1-(4-fluorophenyl)-1-imino-3-methylocta-2,4,6-trien-2-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 142174330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).