1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone

C24H33N3O2 — CID 58347595

IUPAC1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCCCCCCOc1cccc(CN2CCN(C(=O)Cc3cccnc3)CC2)c1
InChIInChI=1S/C24H33N3O2/c1-2-3-4-5-16-29-23-10-6-8-22(17-23)20-26-12-14-27(15-13-26)24(28)18-21-9-7-11-25-19-21/h6-11,17,19H,2-5,12-16,18,20H2,1H3
InChIKeyCKCPBSDJVXAPCY-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.93
Rot. Bonds10

About 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone

1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 58347595) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID58347595
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCCCCCCOc1cccc(CN2CCN(C(=O)Cc3cccnc3)CC2)c1
InChIInChI=1S/C24H33N3O2/c1-2-3-4-5-16-29-23-10-6-8-22(17-23)20-26-12-14-27(15-13-26)24(28)18-21-9-7-11-25-19-21/h6-11,17,19H,2-5,12-16,18,20H2,1H3
InChIKeyCKCPBSDJVXAPCY-UHFFFAOYSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
1-[4-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58348017
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134045003
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
CID 138386784
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 58347595) is 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone is CCCCCCOc1cccc(CN2CCN(C(=O)Cc3cccnc3)CC2)c1.
What is the InChIKey of 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is CKCPBSDJVXAPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-2-3-4-5-16-29-23-10-6-8-22(17-23)20-26-12-14-27(15-13-26)24(28)18-21-9-7-11-25-19-21/h6-11,17,19H,2-5,12-16,18,20H2,1H3.
What are the key properties of 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 395.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 58347595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).