N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine

C17H29FN2O — CID 155062434

IUPACN-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=C/C=C\C(=C/C)OCCNCC1(F)CCN(CC)CC1
InChIInChI=1S/C17H29FN2O/c1-4-7-8-16(5-2)21-14-11-19-15-17(18)9-12-20(6-3)13-10-17/h4-5,7-8,19H,1,6,9-15H2,2-3H3/b8-7-,16-5+
InChIKeyJCUMGHUEUNXNIK-OPMQWOTMSA-N
MW296.43 g/mol
LogP3.06
Rot. Bonds9

About N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine

N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine (PubChem CID 155062434) has the molecular formula C17H29FN2O and a molecular weight of 296.43 g/mol. Its IUPAC name is N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine
PubChem CID155062434
Molecular FormulaC17H29FN2O
Molecular Weight296.43 g/mol
Exact Mass296.23
IUPAC NameN-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=C/C=C\C(=C/C)OCCNCC1(F)CCN(CC)CC1
InChIInChI=1S/C17H29FN2O/c1-4-7-8-16(5-2)21-14-11-19-15-17(18)9-12-20(6-3)13-10-17/h4-5,7-8,19H,1,6,9-15H2,2-3H3/b8-7-,16-5+
InChIKeyJCUMGHUEUNXNIK-OPMQWOTMSA-N
XLogP3.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine?
The IUPAC name of N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine (CID 155062434) is N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine?
The canonical SMILES for N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine is C=C/C=C\C(=C/C)OCCNCC1(F)CCN(CC)CC1.
What is the InChIKey of N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine?
The InChIKey is JCUMGHUEUNXNIK-OPMQWOTMSA-N. The full InChI is InChI=1S/C17H29FN2O/c1-4-7-8-16(5-2)21-14-11-19-15-17(18)9-12-20(6-3)13-10-17/h4-5,7-8,19H,1,6,9-15H2,2-3H3/b8-7-,16-5+.
What are the key properties of N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine?
N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine has a molecular weight of 296.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-4-fluoropiperidin-4-yl)methyl]-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 155062434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).