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

C25H32FN3O2 — CID 57283450

IUPAC[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone
SMILESNCCONC(=CCCN1CCCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H32FN3O2/c26-23-12-10-22(11-13-23)25(30)21-8-4-16-29(18-14-21)17-5-9-24(28-31-19-15-27)20-6-2-1-3-7-20/h1-3,6-7,9-13,21,28H,4-5,8,14-19,27H2
InChIKeyPEUUZYJYPQYXKA-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.02
Rot. Bonds10

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

[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone (PubChem CID 57283450) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone
PubChem CID57283450
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone
SMILESNCCONC(=CCCN1CCCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H32FN3O2/c26-23-12-10-22(11-13-23)25(30)21-8-4-16-29(18-14-21)17-5-9-24(28-31-19-15-27)20-6-2-1-3-7-20/h1-3,6-7,9-13,21,28H,4-5,8,14-19,27H2
InChIKeyPEUUZYJYPQYXKA-UHFFFAOYSA-N
XLogP4.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.02
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]azepan-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone (CID 57283450) is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone is NCCONC(=CCCN1CCCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is PEUUZYJYPQYXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c26-23-12-10-22(11-13-23)25(30)21-8-4-16-29(18-14-21)17-5-9-24(28-31-19-15-27)20-6-2-1-3-7-20/h1-3,6-7,9-13,21,28H,4-5,8,14-19,27H2.
What are the key properties of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone?
[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 425.55 g/mol, XLogP of 4.02, 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]azepan-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 57283450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).