2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile

C11H15N5O — CID 103859886

IUPAC2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCn1cnc(C(=O)N2CCN(CC#N)CC2)c1
InChIInChI=1S/C11H15N5O/c1-14-8-10(13-9-14)11(17)16-6-4-15(3-2-12)5-7-16/h8-9H,3-7H2,1H3
InChIKeyOUAOTUROUDKNQB-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.30
Rot. Bonds2

About 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 103859886) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID103859886
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESCn1cnc(C(=O)N2CCN(CC#N)CC2)c1
InChIInChI=1S/C11H15N5O/c1-14-8-10(13-9-14)11(17)16-6-4-15(3-2-12)5-7-16/h8-9H,3-7H2,1H3
InChIKeyOUAOTUROUDKNQB-UHFFFAOYSA-N
XLogP-0.30
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282
(4-hydroxypiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 103817135
2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]acetonitrile
CID 66128615
[4-(aminomethyl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 107970864
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
[4-(ethylamino)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 107970772
2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetonitrile
CID 66156346
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 122143394
2-[4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 103718195
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
(3,5-dimethylpiperazin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 20703295
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
CID 63336720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile (CID 103859886) is 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile is Cn1cnc(C(=O)N2CCN(CC#N)CC2)c1.
What is the InChIKey of 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is OUAOTUROUDKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-14-8-10(13-9-14)11(17)16-6-4-15(3-2-12)5-7-16/h8-9H,3-7H2,1H3.
What are the key properties of 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 233.27 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylimidazole-4-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 103859886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).