2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate

C50H49N5O8 — CID 162172843

IUPAC2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccco2)cc1.CC1CN(C(=O)c2ccccc2)CCN1CC#N.COC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C24H22N2O4.C14H17N3O.C12H10O3/c1-17-16-25(23(28)20-6-3-2-4-7-20)13-14-26(17)24(29)22(27)19-11-9-18(10-12-19)21-8-5-15-30-21;1-12-11-17(10-9-16(12)8-7-15)14(18)13-5-3-2-4-6-13;1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-12,15,17H,13-14,16H2,1H3;2-6,12H,8-11H2,1H3;2-8H,1H3
InChIKeyZNZZBHWGXXXHFZ-UHFFFAOYSA-N
MW847.97 g/mol
LogP7.59
Rot. Bonds8

About 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate

2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate (PubChem CID 162172843) has the molecular formula C50H49N5O8 and a molecular weight of 847.97 g/mol. Its IUPAC name is 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate.

Molecular Properties

Compound Name2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate
PubChem CID162172843
Molecular FormulaC50H49N5O8
Molecular Weight847.97 g/mol
Exact Mass847.36
IUPAC Name2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccco2)cc1.CC1CN(C(=O)c2ccccc2)CCN1CC#N.COC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C24H22N2O4.C14H17N3O.C12H10O3/c1-17-16-25(23(28)20-6-3-2-4-7-20)13-14-26(17)24(29)22(27)19-11-9-18(10-12-19)21-8-5-15-30-21;1-12-11-17(10-9-16(12)8-7-15)14(18)13-5-3-2-4-6-13;1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-12,15,17H,13-14,16H2,1H3;2-6,12H,8-11H2,1H3;2-8H,1H3
InChIKeyZNZZBHWGXXXHFZ-UHFFFAOYSA-N
XLogP7.59
TPSA157.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.97
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 74382692
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
ethyl 4-[4-(furan-2-yl)benzoyl]piperazine-1-carboxylate
CID 71690378
[4-(furan-2-yl)phenyl]-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 25275365
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
CID 23545878

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate?
The IUPAC name of 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate (CID 162172843) is 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate.
What is the SMILES notation for 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate?
The canonical SMILES for 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccco2)cc1.CC1CN(C(=O)c2ccccc2)CCN1CC#N.COC(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate?
The InChIKey is ZNZZBHWGXXXHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4.C14H17N3O.C12H10O3/c1-17-16-25(23(28)20-6-3-2-4-7-20)13-14-26(17)24(29)22(27)19-11-9-18(10-12-19)21-8-5-15-30-21;1-12-11-17(10-9-16(12)8-7-15)14(18)13-5-3-2-4-6-13;1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-12,15,17H,13-14,16H2,1H3;2-6,12H,8-11H2,1H3;2-8H,1H3.
What are the key properties of 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate?
2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate has a molecular weight of 847.97 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate is sourced from PubChem (CID 162172843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).