(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine

C31H42FN3O — CID 173334128

IUPAC(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
SMILESCCCCC[C@@H]1CCCC(=Cc2ccc(F)cc2)C1=NOCCN1CCNC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-27-12-8-13-28(22-26-14-16-29(32)17-15-26)31(27)34-36-21-20-35-19-18-33-24-30(35)23-25-9-6-4-7-10-25/h4,6-7,9-10,14-17,22,27,30,33H,2-3,5,8,11-13,18-21,23-24H2,1H3/t27-,30+/m1/s1
InChIKeyGOJULHDZZHQTME-OFSOJUDTSA-N
MW491.70 g/mol
LogP6.48
Rot. Bonds11

About (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine

(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine (PubChem CID 173334128) has the molecular formula C31H42FN3O and a molecular weight of 491.70 g/mol. Its IUPAC name is (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine.

Molecular Properties

Compound Name(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
PubChem CID173334128
Molecular FormulaC31H42FN3O
Molecular Weight491.70 g/mol
Exact Mass491.33
IUPAC Name(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
SMILESCCCCC[C@@H]1CCCC(=Cc2ccc(F)cc2)C1=NOCCN1CCNC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-27-12-8-13-28(22-26-14-16-29(32)17-15-26)31(27)34-36-21-20-35-19-18-33-24-30(35)23-25-9-6-4-7-10-25/h4,6-7,9-10,14-17,22,27,30,33H,2-3,5,8,11-13,18-21,23-24H2,1H3/t27-,30+/m1/s1
InChIKeyGOJULHDZZHQTME-OFSOJUDTSA-N
XLogP6.48
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The IUPAC name of (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine (CID 173334128) is (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine.
What is the SMILES notation for (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The canonical SMILES for (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine is CCCCC[C@@H]1CCCC(=Cc2ccc(F)cc2)C1=NOCCN1CCNC[C@@H]1Cc1ccccc1.
What is the InChIKey of (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The InChIKey is GOJULHDZZHQTME-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H42FN3O/c1-2-3-5-11-27-12-8-13-28(22-26-14-16-29(32)17-15-26)31(27)34-36-21-20-35-19-18-33-24-30(35)23-25-9-6-4-7-10-25/h4,6-7,9-10,14-17,22,27,30,33H,2-3,5,8,11-13,18-21,23-24H2,1H3/t27-,30+/m1/s1.
What are the key properties of (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
(6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine has a molecular weight of 491.70 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[2-[(2S)-2-benzylpiperazin-1-yl]ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine is sourced from PubChem (CID 173334128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).