N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine

C24H40FN3O — CID 145237526

IUPACN-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine
SMILESC=C(CC)N(CCCOCCN1CCN(CC(C)C)CC1)C1=CCC=CC=C1F
InChIInChI=1S/C24H40FN3O/c1-5-22(4)28(24-11-8-6-7-10-23(24)25)12-9-18-29-19-17-26-13-15-27(16-14-26)20-21(2)3/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3
InChIKeyIFOHCZHPIJVFGA-UHFFFAOYSA-N
MW405.60 g/mol
LogP4.59
Rot. Bonds12

About N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine

N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine (PubChem CID 145237526) has the molecular formula C24H40FN3O and a molecular weight of 405.60 g/mol. Its IUPAC name is N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine
PubChem CID145237526
Molecular FormulaC24H40FN3O
Molecular Weight405.60 g/mol
Exact Mass405.32
IUPAC NameN-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine
SMILESC=C(CC)N(CCCOCCN1CCN(CC(C)C)CC1)C1=CCC=CC=C1F
InChIInChI=1S/C24H40FN3O/c1-5-22(4)28(24-11-8-6-7-10-23(24)25)12-9-18-29-19-17-26-13-15-27(16-14-26)20-21(2)3/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3
InChIKeyIFOHCZHPIJVFGA-UHFFFAOYSA-N
XLogP4.59
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine (CID 145237526) is N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine is C=C(CC)N(CCCOCCN1CCN(CC(C)C)CC1)C1=CCC=CC=C1F.
What is the InChIKey of N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is IFOHCZHPIJVFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN3O/c1-5-22(4)28(24-11-8-6-7-10-23(24)25)12-9-18-29-19-17-26-13-15-27(16-14-26)20-21(2)3/h6-7,10-11,21H,4-5,8-9,12-20H2,1-3H3.
What are the key properties of N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine?
N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 405.60 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-7-fluoro-N-[3-[2-[4-(2-methylpropyl)piperazin-1-yl]ethoxy]propyl]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 145237526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).