2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile

C18H28N4O — CID 56786278

IUPAC2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCOc1c(C)cnc(CN2CCN(C(C#N)C(C)C)CC2)c1C
InChIInChI=1S/C18H28N4O/c1-13(2)17(10-19)22-8-6-21(7-9-22)12-16-15(4)18(23-5)14(3)11-20-16/h11,13,17H,6-9,12H2,1-5H3
InChIKeyLJCVPSHZMJSHGJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 56786278) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID56786278
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCOc1c(C)cnc(CN2CCN(C(C#N)C(C)C)CC2)c1C
InChIInChI=1S/C18H28N4O/c1-13(2)17(10-19)22-8-6-21(7-9-22)12-16-15(4)18(23-5)14(3)11-20-16/h11,13,17H,6-9,12H2,1-5H3
InChIKeyLJCVPSHZMJSHGJ-UHFFFAOYSA-N
XLogP2.37
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile (CID 56786278) is 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile is COc1c(C)cnc(CN2CCN(C(C#N)C(C)C)CC2)c1C.
What is the InChIKey of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is LJCVPSHZMJSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13(2)17(10-19)22-8-6-21(7-9-22)12-16-15(4)18(23-5)14(3)11-20-16/h11,13,17H,6-9,12H2,1-5H3.
What are the key properties of 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 316.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 56786278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).