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

C19H35N3O — CID 3061115

IUPACN-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
SMILESCCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1
InChIInChI=1S/C19H35N3O/c1-3-4-5-9-18-10-6-7-11-19(18)20-23-17-8-12-22-15-13-21(2)14-16-22/h9H,3-8,10-17H2,1-2H3
InChIKeyVLHTVJHZUFMTHH-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.69
Rot. Bonds8

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

N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (PubChem CID 3061115) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
PubChem CID3061115
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
SMILESCCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1
InChIInChI=1S/C19H35N3O/c1-3-4-5-9-18-10-6-7-11-19(18)20-23-17-8-12-22-15-13-21(2)14-16-22/h9H,3-8,10-17H2,1-2H3
InChIKeyVLHTVJHZUFMTHH-UHFFFAOYSA-N
XLogP3.69
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.69
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]-2-pentylidenecyclohexan-1-imine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine (CID 3061115) is N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine is CCCCC=C1CCCCC1=NOCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
The InChIKey is VLHTVJHZUFMTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O/c1-3-4-5-9-18-10-6-7-11-19(18)20-23-17-8-12-22-15-13-21(2)14-16-22/h9H,3-8,10-17H2,1-2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine?
N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine has a molecular weight of 321.51 g/mol, XLogP of 3.69, 8 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-pentylidenecyclohexan-1-imine is sourced from PubChem (CID 3061115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).