N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine

C22H41N3O — CID 74329273

IUPACN-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine
SMILESCCCCCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1
InChIInChI=1S/C22H41N3O/c1-3-4-5-6-7-8-12-21-13-9-10-14-22(21)23-26-20-11-15-25-18-16-24(2)17-19-25/h12H,3-11,13-20H2,1-2H3
InChIKeyILDSAKGTIRWZMC-UHFFFAOYSA-N
MW363.59 g/mol
LogP4.86
Rot. Bonds11

About N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine

N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine (PubChem CID 74329273) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine
PubChem CID74329273
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine
SMILESCCCCCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1
InChIInChI=1S/C22H41N3O/c1-3-4-5-6-7-8-12-21-13-9-10-14-22(21)23-26-20-11-15-25-18-16-24(2)17-19-25/h12H,3-11,13-20H2,1-2H3
InChIKeyILDSAKGTIRWZMC-UHFFFAOYSA-N
XLogP4.86
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.86
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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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
CID 3061115
bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
CID 50990479
(E,2E)-N-[3-(4-benzylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine;(E)-but-2-enedioic acid
CID 20844947
acetylene;1-methyl-4-octylpiperazine
CID 144712197
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
ethane;1-methyl-4-pentylpiperazine
CID 145099418
(3Z)-1-butyl-4-methylidene-3-nonylideneazepane
CID 10565537
1-[3-(4-hexadecoxyphenyl)propyl]-4-methylpiperazine
CID 170862537
N-decoxycyclohexanimine
CID 23466975
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine (CID 74329273) is N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine is CCCCCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine?
The InChIKey is ILDSAKGTIRWZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-3-4-5-6-7-8-12-21-13-9-10-14-22(21)23-26-20-11-15-25-18-16-24(2)17-19-25/h12H,3-11,13-20H2,1-2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine?
N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine has a molecular weight of 363.59 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propoxy]-2-octylidenecyclohexan-1-imine is sourced from PubChem (CID 74329273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).