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

C25H39N3O — CID 3061117

IUPACN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
SMILESCCCCC=C1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H39N3O/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3
InChIKeyZZJRUJYCRPUJCF-UHFFFAOYSA-N
MW397.61 g/mol
LogP5.26
Rot. Bonds10

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

N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (PubChem CID 3061117) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
PubChem CID3061117
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
SMILESCCCCC=C1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H39N3O/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3
InChIKeyZZJRUJYCRPUJCF-UHFFFAOYSA-N
XLogP5.26
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.26
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-pentylidenecyclohexan-1-imine?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (CID 3061117) is N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine is CCCCC=C1CCCCC1=NOCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
The InChIKey is ZZJRUJYCRPUJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c1-2-3-5-13-24-14-8-9-15-25(24)26-29-21-10-16-27-17-19-28(20-18-27)22-23-11-6-4-7-12-23/h4,6-7,11-13H,2-3,5,8-10,14-22H2,1H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine has a molecular weight of 397.61 g/mol, XLogP of 5.26, 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-pentylidenecyclohexan-1-imine is sourced from PubChem (CID 3061117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).