[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C24H30FN3O2 — CID 57098663

IUPAC[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESNCCONC(=CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H30FN3O2/c25-22-10-8-20(9-11-22)24(29)21-12-16-28(17-13-21)15-4-7-23(27-30-18-14-26)19-5-2-1-3-6-19/h1-3,5-11,21,27H,4,12-18,26H2
InChIKeyMXGHINJPCVQNFL-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.63
Rot. Bonds10

About [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 57098663) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID57098663
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESNCCONC(=CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H30FN3O2/c25-22-10-8-20(9-11-22)24(29)21-12-16-28(17-13-21)15-4-7-23(27-30-18-14-26)19-5-2-1-3-6-19/h1-3,5-11,21,27H,4,12-18,26H2
InChIKeyMXGHINJPCVQNFL-UHFFFAOYSA-N
XLogP3.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 57098663) is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone is NCCONC(=CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is MXGHINJPCVQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c25-22-10-8-20(9-11-22)24(29)21-12-16-28(17-13-21)15-4-7-23(27-30-18-14-26)19-5-2-1-3-6-19/h1-3,5-11,21,27H,4,12-18,26H2.
What are the key properties of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 411.52 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 57098663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).