1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea

C17H28FN3O — CID 143176584

IUPAC1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea
SMILESC/C=C(\C=C/C(F)=C\CC)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C17H28FN3O/c1-4-6-15(18)8-7-14(5-2)13-19-17(22)20-16-9-11-21(3)12-10-16/h5-8,16H,4,9-13H2,1-3H3,(H2,19,20,22)/b8-7-,14-5+,15-6+
InChIKeyHYNFMFRRBZQDCB-ARVXKQOISA-N
MW309.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea

1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 143176584) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID143176584
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea
SMILESC/C=C(\C=C/C(F)=C\CC)CNC(=O)NC1CCN(C)CC1
InChIInChI=1S/C17H28FN3O/c1-4-6-15(18)8-7-14(5-2)13-19-17(22)20-16-9-11-21(3)12-10-16/h5-8,16H,4,9-13H2,1-3H3,(H2,19,20,22)/b8-7-,14-5+,15-6+
InChIKeyHYNFMFRRBZQDCB-ARVXKQOISA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea (CID 143176584) is 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea is C/C=C(\C=C/C(F)=C\CC)CNC(=O)NC1CCN(C)CC1.
What is the InChIKey of 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is HYNFMFRRBZQDCB-ARVXKQOISA-N. The full InChI is InChI=1S/C17H28FN3O/c1-4-6-15(18)8-7-14(5-2)13-19-17(22)20-16-9-11-21(3)12-10-16/h5-8,16H,4,9-13H2,1-3H3,(H2,19,20,22)/b8-7-,14-5+,15-6+.
What are the key properties of 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 309.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z,5E)-2-ethylidene-5-fluoroocta-3,5-dienyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 143176584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).