2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone

C13H15N3O — CID 10900412

IUPAC2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
SMILES[C-]#[N+]CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H15N3O/c1-14-11-13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6H,7-11H2
InChIKeyXFVAZHXLWAJUEP-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.25
Rot. Bonds2

About 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone

2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 10900412) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID10900412
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
SMILES[C-]#[N+]CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H15N3O/c1-14-11-13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6H,7-11H2
InChIKeyXFVAZHXLWAJUEP-UHFFFAOYSA-N
XLogP1.25
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 12017077
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
(Z)-5-phenyl-1-(4-phenylpiperazin-1-yl)pent-3-en-1-one
CID 143517257
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
2-(1-benzoylpiperidin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 46294968
2-(2-methoxyethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 54773459

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone (CID 10900412) is 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone is [C-]#[N+]CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XFVAZHXLWAJUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-14-11-13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6H,7-11H2.
What are the key properties of 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone?
2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 229.28 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 10900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).