1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one

C22H35N3O — CID 71784766

IUPAC1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCC1CN(C)CCN1CC1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O/c1-19-17-23(2)15-16-25(19)18-21-11-13-24(14-12-21)22(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3
InChIKeyUVBREQDCFVIATE-UHFFFAOYSA-N
MW357.54 g/mol
LogP2.88
Rot. Bonds6

About 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one

1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71784766) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID71784766
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCC1CN(C)CCN1CC1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O/c1-19-17-23(2)15-16-25(19)18-21-11-13-24(14-12-21)22(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3
InChIKeyUVBREQDCFVIATE-UHFFFAOYSA-N
XLogP2.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one (CID 71784766) is 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one is CC1CN(C)CCN1CC1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is UVBREQDCFVIATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-19-17-23(2)15-16-25(19)18-21-11-13-24(14-12-21)22(26)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,21H,6,9-18H2,1-2H3.
What are the key properties of 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 357.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71784766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).