2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol

C18H36FN3O2 — CID 129313872

IUPAC2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol
SMILESC/C=C(\C=C/CCN(CCC)CCNCCO)C(OC)C(N)CF
InChIInChI=1S/C18H36FN3O2/c1-4-11-22(13-9-21-10-14-23)12-7-6-8-16(5-2)18(24-3)17(20)15-19/h5-6,8,17-18,21,23H,4,7,9-15,20H2,1-3H3/b8-6-,16-5+
InChIKeyUZLOCQCSLIGLDV-LKJHDKRSSA-N
MW345.50 g/mol
LogP1.48
Rot. Bonds15

About 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol

2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol (PubChem CID 129313872) has the molecular formula C18H36FN3O2 and a molecular weight of 345.50 g/mol. Its IUPAC name is 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol
PubChem CID129313872
Molecular FormulaC18H36FN3O2
Molecular Weight345.50 g/mol
Exact Mass345.28
IUPAC Name2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol
SMILESC/C=C(\C=C/CCN(CCC)CCNCCO)C(OC)C(N)CF
InChIInChI=1S/C18H36FN3O2/c1-4-11-22(13-9-21-10-14-23)12-7-6-8-16(5-2)18(24-3)17(20)15-19/h5-6,8,17-18,21,23H,4,7,9-15,20H2,1-3H3/b8-6-,16-5+
InChIKeyUZLOCQCSLIGLDV-LKJHDKRSSA-N
XLogP1.48
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol?
The IUPAC name of 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol (CID 129313872) is 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol is C/C=C(\C=C/CCN(CCC)CCNCCO)C(OC)C(N)CF.
What is the InChIKey of 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol?
The InChIKey is UZLOCQCSLIGLDV-LKJHDKRSSA-N. The full InChI is InChI=1S/C18H36FN3O2/c1-4-11-22(13-9-21-10-14-23)12-7-6-8-16(5-2)18(24-3)17(20)15-19/h5-6,8,17-18,21,23H,4,7,9-15,20H2,1-3H3/b8-6-,16-5+.
What are the key properties of 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol?
2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol has a molecular weight of 345.50 g/mol, XLogP of 1.48, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(Z,5E)-7-amino-5-ethylidene-8-fluoro-6-methoxyoct-3-enyl]-propylamino]ethylamino]ethanol is sourced from PubChem (CID 129313872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).