2-methanimidoyl-1-piperazin-1-ylbutan-1-one

C9H17N3O — CID 174297994

IUPAC2-methanimidoyl-1-piperazin-1-ylbutan-1-one
SMILES[H]/N=C/C(CC)C(=O)N1CCNCC1
InChIInChI=1S/C9H17N3O/c1-2-8(7-10)9(13)12-5-3-11-4-6-12/h7-8,10-11H,2-6H2,1H3/b10-7+
InChIKeyPJBAQSACKCDPPN-JXMROGBWSA-N
MW183.25 g/mol
LogP0.09
Rot. Bonds3

About 2-methanimidoyl-1-piperazin-1-ylbutan-1-one

2-methanimidoyl-1-piperazin-1-ylbutan-1-one (PubChem CID 174297994) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-methanimidoyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-methanimidoyl-1-piperazin-1-ylbutan-1-one
PubChem CID174297994
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-methanimidoyl-1-piperazin-1-ylbutan-1-one
SMILES[H]/N=C/C(CC)C(=O)N1CCNCC1
InChIInChI=1S/C9H17N3O/c1-2-8(7-10)9(13)12-5-3-11-4-6-12/h7-8,10-11H,2-6H2,1H3/b10-7+
InChIKeyPJBAQSACKCDPPN-JXMROGBWSA-N
XLogP0.09
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-methanimidoyl-1-piperazin-1-ylbutan-1-one (CID 174297994) is 2-methanimidoyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-methanimidoyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-methanimidoyl-1-piperazin-1-ylbutan-1-one is [H]/N=C/C(CC)C(=O)N1CCNCC1.
What is the InChIKey of 2-methanimidoyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is PJBAQSACKCDPPN-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-8(7-10)9(13)12-5-3-11-4-6-12/h7-8,10-11H,2-6H2,1H3/b10-7+.
What are the key properties of 2-methanimidoyl-1-piperazin-1-ylbutan-1-one?
2-methanimidoyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 174297994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).