N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine

C20H39N3O — CID 13205807

IUPACN-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine
SMILESCN1CCN(CCCON=C2CCCCCCCCCCC2)CC1
InChIInChI=1S/C20H39N3O/c1-22-15-17-23(18-16-22)14-11-19-24-21-20-12-9-7-5-3-2-4-6-8-10-13-20/h2-19H2,1H3
InChIKeyOQKLGARIJJFNAW-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.30
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine

N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine (PubChem CID 13205807) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine
PubChem CID13205807
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine
SMILESCN1CCN(CCCON=C2CCCCCCCCCCC2)CC1
InChIInChI=1S/C20H39N3O/c1-22-15-17-23(18-16-22)14-11-19-24-21-20-12-9-7-5-3-2-4-6-8-10-13-20/h2-19H2,1H3
InChIKeyOQKLGARIJJFNAW-UHFFFAOYSA-N
XLogP4.30
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.30
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-methylpiperazin-1-yl)propoxy]cyclododecanimine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine (CID 13205807) is N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine is CN1CCN(CCCON=C2CCCCCCCCCCC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine?
The InChIKey is OQKLGARIJJFNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O/c1-22-15-17-23(18-16-22)14-11-19-24-21-20-12-9-7-5-3-2-4-6-8-10-13-20/h2-19H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine?
N-[3-(4-methylpiperazin-1-yl)propoxy]cyclododecanimine has a molecular weight of 337.55 g/mol, XLogP of 4.30, 5 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]cyclododecanimine is sourced from PubChem (CID 13205807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).