4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide

C11H20N4O — CID 63891643

IUPAC4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCN(CC#N)CC1
InChIInChI=1S/C11H20N4O/c1-13-11(16)3-2-5-14-7-9-15(6-4-12)10-8-14/h2-3,5-10H2,1H3,(H,13,16)
InChIKeyCQPMVSSHBPPFJS-UHFFFAOYSA-N
MW224.31 g/mol
LogP-0.35
Rot. Bonds5

About 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide

4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide (PubChem CID 63891643) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide
PubChem CID63891643
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1CCN(CC#N)CC1
InChIInChI=1S/C11H20N4O/c1-13-11(16)3-2-5-14-7-9-15(6-4-12)10-8-14/h2-3,5-10H2,1H3,(H,13,16)
InChIKeyCQPMVSSHBPPFJS-UHFFFAOYSA-N
XLogP-0.35
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide?
The IUPAC name of 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide (CID 63891643) is 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide?
The canonical SMILES for 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide is CNC(=O)CCCN1CCN(CC#N)CC1.
What is the InChIKey of 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide?
The InChIKey is CQPMVSSHBPPFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-13-11(16)3-2-5-14-7-9-15(6-4-12)10-8-14/h2-3,5-10H2,1H3,(H,13,16).
What are the key properties of 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide?
4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide has a molecular weight of 224.31 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide is sourced from PubChem (CID 63891643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).