N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine

C25H39N3O — CID 57229356

IUPACN-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine
SMILESCCCCC=C1CCCC=C1NOCCCN1CCN(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/h4,6-7,11-13,15,26H,2-3,5,8-10,14,16-22H2,1H3
InChIKeyIOTDDLASFXJGQY-UHFFFAOYSA-N
MW397.61 g/mol
LogP4.90
Rot. Bonds11

About N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine

N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine (PubChem CID 57229356) 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]-6-pentylidenecyclohexen-1-amine.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine
PubChem CID57229356
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine
SMILESCCCCC=C1CCCC=C1NOCCCN1CCN(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/h4,6-7,11-13,15,26H,2-3,5,8-10,14,16-22H2,1H3
InChIKeyIOTDDLASFXJGQY-UHFFFAOYSA-N
XLogP4.90
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 54.90
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-methyl-piperazine
CID 44272507
2-Picolinium, 2-(1-butyl-4-hydroxy-1-methyl-4-piperidiniomethyl)-1-methyl-, diiodide
CID 3053444
N-[2-(4-benzylpiperazin-1-yl)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
CID 57129640
1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
N-benzyl-N'-methyltetrahydroquinoxaline
CID 129790040
1-[(1E,3E)-1,4-diphenylbuta-1,3-dienyl]-4-methylpiperazine
CID 164679251
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
1-benzyl-N-(2,2,2-trifluoroethoxy)piperidin-3-amine
CID 82712792
N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-butylcyclohexan-1-imine
CID 3061109

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine (CID 57229356) is N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine is CCCCC=C1CCCC=C1NOCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine?
The InChIKey is IOTDDLASFXJGQY-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/h4,6-7,11-13,15,26H,2-3,5,8-10,14,16-22H2,1H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine?
N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine has a molecular weight of 397.61 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propoxy]-6-pentylidenecyclohexen-1-amine is sourced from PubChem (CID 57229356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).