2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one

C22H29ClN4O2 — CID 44582736

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(C)c(CN2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C22H29ClN4O2/c1-15-16(2)25-20(17(3)24-15)14-26-10-12-27(13-11-26)21(28)22(4,5)29-19-8-6-18(23)7-9-19/h6-9H,10-14H2,1-5H3
InChIKeyQBSDCAQEJRKOIN-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.56
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 44582736) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID44582736
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCc1nc(C)c(CN2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc1C
InChIInChI=1S/C22H29ClN4O2/c1-15-16(2)25-20(17(3)24-15)14-26-10-12-27(13-11-26)21(28)22(4,5)29-19-8-6-18(23)7-9-19/h6-9H,10-14H2,1-5H3
InChIKeyQBSDCAQEJRKOIN-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one (CID 44582736) is 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nc(C)c(CN2CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)nc1C.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is QBSDCAQEJRKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-15-16(2)25-20(17(3)24-15)14-26-10-12-27(13-11-26)21(28)22(4,5)29-19-8-6-18(23)7-9-19/h6-9H,10-14H2,1-5H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 416.95 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 44582736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).