3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile

C21H27N3O2 — CID 56586204

IUPAC3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(C(C#N)C(C)C)CC3)oc12
InChIInChI=1S/C21H27N3O2/c1-13(2)17(12-22)23-8-10-24(11-9-23)21(25)20-16(5)18-14(3)6-7-15(4)19(18)26-20/h6-7,13,17H,8-11H2,1-5H3
InChIKeyMDXXAGUSASTYQN-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds3

About 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile

3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile (PubChem CID 56586204) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
PubChem CID56586204
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCN(C(C#N)C(C)C)CC3)oc12
InChIInChI=1S/C21H27N3O2/c1-13(2)17(12-22)23-8-10-24(11-9-23)21(25)20-16(5)18-14(3)6-7-15(4)19(18)26-20/h6-7,13,17H,8-11H2,1-5H3
InChIKeyMDXXAGUSASTYQN-UHFFFAOYSA-N
XLogP3.66
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile (CID 56586204) is 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile is Cc1ccc(C)c2c(C)c(C(=O)N3CCN(C(C#N)C(C)C)CC3)oc12.
What is the InChIKey of 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is MDXXAGUSASTYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13(2)17(12-22)23-8-10-24(11-9-23)21(25)20-16(5)18-14(3)6-7-15(4)19(18)26-20/h6-7,13,17H,8-11H2,1-5H3.
What are the key properties of 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile?
3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 353.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56586204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).