1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile

C14H25N3 — CID 165451403

IUPAC1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile
SMILESCN1CCN(CCCCC2(C#N)CCC2)CC1
InChIInChI=1S/C14H25N3/c1-16-9-11-17(12-10-16)8-3-2-5-14(13-15)6-4-7-14/h2-12H2,1H3
InChIKeyLBHQJQSNOSJOMR-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.10
Rot. Bonds5

About 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile

1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile (PubChem CID 165451403) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile
PubChem CID165451403
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile
SMILESCN1CCN(CCCCC2(C#N)CCC2)CC1
InChIInChI=1S/C14H25N3/c1-16-9-11-17(12-10-16)8-3-2-5-14(13-15)6-4-7-14/h2-12H2,1H3
InChIKeyLBHQJQSNOSJOMR-UHFFFAOYSA-N
XLogP2.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile (CID 165451403) is 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile is CN1CCN(CCCCC2(C#N)CCC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile?
The InChIKey is LBHQJQSNOSJOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-16-9-11-17(12-10-16)8-3-2-5-14(13-15)6-4-7-14/h2-12H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile?
1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile has a molecular weight of 235.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)butyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165451403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).