6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine

C31H43N3O — CID 57175469

IUPAC6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine
SMILESCCCCC1=C(NOCCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccccc2)CCC1
InChIInChI=1S/C31H43N3O/c1-2-3-16-29-17-10-18-30(25-27-12-6-4-7-13-27)31(29)32-35-24-11-19-33-20-22-34(23-21-33)26-28-14-8-5-9-15-28/h4-9,12-15,25,32H,2-3,10-11,16-24,26H2,1H3
InChIKeyIIBKXCQRBUKRJL-UHFFFAOYSA-N
MW473.71 g/mol
LogP6.43
Rot. Bonds12

About 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine

6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine (PubChem CID 57175469) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine.

Molecular Properties

Compound Name6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine
PubChem CID57175469
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC Name6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine
SMILESCCCCC1=C(NOCCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccccc2)CCC1
InChIInChI=1S/C31H43N3O/c1-2-3-16-29-17-10-18-30(25-27-12-6-4-7-13-27)31(29)32-35-24-11-19-33-20-22-34(23-21-33)26-28-14-8-5-9-15-28/h4-9,12-15,25,32H,2-3,10-11,16-24,26H2,1H3
InChIKeyIIBKXCQRBUKRJL-UHFFFAOYSA-N
XLogP6.43
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 56.43
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

1-((E)-1,2-Diphenyl-vinyl)-4-(4-phenyl-butyl)-piperazine
CID 44272544
(2S,3S)-N-benzyl-2-phenyl-N-(2,2,2-trifluoroethoxy)piperidin-3-amine
CID 54240543
N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
CID 57129640
N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
CID 57239588
1-(4-fluorophenyl)-N-methoxy-3-(3-phenylpiperidin-1-yl)prop-1-en-1-amine
CID 91262927
O-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropyl]hydroxylamine
CID 143277406
3-(4-Benzyl-3-phenylpiperazin-1-yl)propan-1-ol
CID 135009491
1-Benzyl-4-butyl-1-methoxy-4-methylpiperazine-1,4-diium
CID 3053445
(E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
CID 9588348
(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylidenecyclohexan-1-imine
CID 9588352
(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
CID 9588356
N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
CID 3061109

Frequently Asked Questions

What is the IUPAC name of 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine?
The IUPAC name of 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine (CID 57175469) is 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine.
What is the SMILES notation for 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine?
The canonical SMILES for 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine is CCCCC1=C(NOCCCN2CCN(Cc3ccccc3)CC2)C(=Cc2ccccc2)CCC1.
What is the InChIKey of 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine?
The InChIKey is IIBKXCQRBUKRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O/c1-2-3-16-29-17-10-18-30(25-27-12-6-4-7-13-27)31(29)32-35-24-11-19-33-20-22-34(23-21-33)26-28-14-8-5-9-15-28/h4-9,12-15,25,32H,2-3,10-11,16-24,26H2,1H3.
What are the key properties of 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine?
6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine has a molecular weight of 473.71 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylidene-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexen-1-amine is sourced from PubChem (CID 57175469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).