N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine

C31H42FN3O — CID 57129640

IUPACN-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
SMILESCCCCCC1=C(NOCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccc(F)cc2)CCC1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,33H,2-3,5,8,11-13,18-23,25H2,1H3
InChIKeyOZEJLKGNMPQPJU-UHFFFAOYSA-N
MW491.70 g/mol
LogP6.57
Rot. Bonds12

About N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine

N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine (PubChem CID 57129640) has the molecular formula C31H42FN3O and a molecular weight of 491.70 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
PubChem CID57129640
Molecular FormulaC31H42FN3O
Molecular Weight491.70 g/mol
Exact Mass491.33
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
SMILESCCCCCC1=C(NOCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccc(F)cc2)CCC1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,33H,2-3,5,8,11-13,18-23,25H2,1H3
InChIKeyOZEJLKGNMPQPJU-UHFFFAOYSA-N
XLogP6.57
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[Bis(4-fluorophenyl)methyl]-1-piperazineethanol
CID 9967399
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(methoxyamino)propan-2-ol
CID 15124102
1-[1-[4-(2-Fluorophenyl)phenyl]ethyl]-4-(2-methoxyethyl)piperazine
CID 22760333
1-[1-[4-(4-Fluorophenyl)phenyl]ethyl]-4-(2-methoxyethyl)piperazine
CID 22760351
(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
CID 24837181
(2S,3S)-N-benzyl-2-phenyl-N-(2,2,2-trifluoroethoxy)piperidin-3-amine
CID 54240543
N-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
CID 57239588
2-[Benzyl(methyl)amino]ethoxy-[(3-fluorophenyl)methyl]-dimethylazanium
CID 57293424
2-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate
CID 59765801
1-[(4-Fluorophenyl)-phenylmethyl]-4-(2-propoxyethyl)piperazine
CID 67474698
1-(2-Ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine
CID 67474715

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine (CID 57129640) is N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine is CCCCCC1=C(NOCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccc(F)cc2)CCC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?
The InChIKey is OZEJLKGNMPQPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,33H,2-3,5,8,11-13,18-23,25H2,1H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?
N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine has a molecular weight of 491.70 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine is sourced from PubChem (CID 57129640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).