N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine

C24H39N3O — CID 3061109

IUPACN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
SMILESCCCCC1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H39N3O/c1-2-3-12-23-13-7-8-14-24(23)25-28-20-9-15-26-16-18-27(19-17-26)21-22-10-5-4-6-11-22/h4-6,10-11,23H,2-3,7-9,12-21H2,1H3
InChIKeyCGNGUTPFSFNNNK-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.95
Rot. Bonds10

About N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine

N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine (PubChem CID 3061109) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
PubChem CID3061109
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
SMILESCCCCC1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H39N3O/c1-2-3-12-23-13-7-8-14-24(23)25-28-20-9-15-26-16-18-27(19-17-26)21-22-10-5-4-6-11-22/h4-6,10-11,23H,2-3,7-9,12-21H2,1H3
InChIKeyCGNGUTPFSFNNNK-UHFFFAOYSA-N
XLogP4.95
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
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 N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine (CID 3061109) is N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine is CCCCC1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine?
The InChIKey is CGNGUTPFSFNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-2-3-12-23-13-7-8-14-24(23)25-28-20-9-15-26-16-18-27(19-17-26)21-22-10-5-4-6-11-22/h4-6,10-11,23H,2-3,7-9,12-21H2,1H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine?
N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine has a molecular weight of 385.60 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine is sourced from PubChem (CID 3061109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).