3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one

C20H31N3O — CID 948802

IUPAC3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C20H31N3O/c1-17(2)16-20(24)23-10-8-19(9-11-23)22-14-12-21(13-15-22)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3
InChIKeyZDUQNZCPZPBYFL-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.85
Rot. Bonds4

About 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one

3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one (PubChem CID 948802) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one
PubChem CID948802
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C20H31N3O/c1-17(2)16-20(24)23-10-8-19(9-11-23)22-14-12-21(13-15-22)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3
InChIKeyZDUQNZCPZPBYFL-UHFFFAOYSA-N
XLogP2.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61996
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CID 62281
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CID 252141
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CID 3041260
CID 3041260
CID 259381
CID 259381
CID 62300
CID 62300
CID 527015
CID 527015
CID 83932
CID 83932
CID 527013
CID 527013
CID 62370
CID 62370

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one (CID 948802) is 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one?
The InChIKey is ZDUQNZCPZPBYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-17(2)16-20(24)23-10-8-19(9-11-23)22-14-12-21(13-15-22)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 948802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).