4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

C18H19N3O2 — CID 27755791

IUPAC4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1occc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H19N3O2/c1-14-17(6-11-23-14)18(22)21-9-7-20(8-10-21)13-16-4-2-15(12-19)3-5-16/h2-6,11H,7-10,13H2,1H3
InChIKeyPCZGHWGPDRUEGE-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.42
Rot. Bonds3

About 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 27755791) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID27755791
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1occc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H19N3O2/c1-14-17(6-11-23-14)18(22)21-9-7-20(8-10-21)13-16-4-2-15(12-19)3-5-16/h2-6,11H,7-10,13H2,1H3
InChIKeyPCZGHWGPDRUEGE-UHFFFAOYSA-N
XLogP2.42
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 78808845
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 34977953
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817175

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 27755791) is 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is Cc1occc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is PCZGHWGPDRUEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-14-17(6-11-23-14)18(22)21-9-7-20(8-10-21)13-16-4-2-15(12-19)3-5-16/h2-6,11H,7-10,13H2,1H3.
What are the key properties of 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 27755791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).