1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C17H26N2O2 — CID 742519

IUPAC1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyAAZJBWOAFJDHCQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.39
Rot. Bonds5

About 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 742519) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID742519
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyAAZJBWOAFJDHCQ-UHFFFAOYSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 742519) is 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is AAZJBWOAFJDHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)12-17(20)19-10-8-18(9-11-19)13-15-4-6-16(21-3)7-5-15/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 742519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).