1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone

C15H17N3O2 — CID 23545878

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)c2ccccc2)CC1C
InChIInChI=1S/C15H17N3O2/c1-12-11-17(8-9-18(12)14(19)10-16-2)15(20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1H3
InChIKeyPIUFKIRDHWCJOB-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.28
Rot. Bonds2

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone (PubChem CID 23545878) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
PubChem CID23545878
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)N1CCN(C(=O)c2ccccc2)CC1C
InChIInChI=1S/C15H17N3O2/c1-12-11-17(8-9-18(12)14(19)10-16-2)15(20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1H3
InChIKeyPIUFKIRDHWCJOB-UHFFFAOYSA-N
XLogP1.28
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.28
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-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone (CID 23545878) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone is [C-]#[N+]CC(=O)N1CCN(C(=O)c2ccccc2)CC1C.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone?
The InChIKey is PIUFKIRDHWCJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-12-11-17(8-9-18(12)14(19)10-16-2)15(20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone has a molecular weight of 271.32 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone is sourced from PubChem (CID 23545878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).