1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone

C18H27N3O — CID 19390831

IUPAC1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)20-10-6-17(7-11-20)14-16-2-4-18(5-3-16)21-12-8-19-9-13-21/h2-5,17,19H,6-14H2,1H3
InChIKeyPDLFTDWOBDJQTB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.90
Rot. Bonds3

About 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone

1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 19390831) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
PubChem CID19390831
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2ccc(N3CCNCC3)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)20-10-6-17(7-11-20)14-16-2-4-18(5-3-16)21-12-8-19-9-13-21/h2-5,17,19H,6-14H2,1H3
InChIKeyPDLFTDWOBDJQTB-UHFFFAOYSA-N
XLogP1.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
4-[(1-acetylpiperidin-4-yl)methyl]-N-ethylbenzamide
CID 110198056
3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
CID 46086793
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
2-[4-[acetyl-[(4-piperazin-1-ylphenyl)methyl]amino]piperidin-1-yl]acetic acid
CID 18783780
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone (CID 19390831) is 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2ccc(N3CCNCC3)cc2)CC1.
What is the InChIKey of 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is PDLFTDWOBDJQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(22)20-10-6-17(7-11-20)14-16-2-4-18(5-3-16)21-12-8-19-9-13-21/h2-5,17,19H,6-14H2,1H3.
What are the key properties of 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone?
1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 301.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-piperazin-1-ylphenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 19390831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).