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

C23H29N3O3 — CID 58347771

IUPAC1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-2-3-4-16-29-21-9-7-20(8-10-21)23(28)26-14-12-25(13-15-26)22(27)17-19-6-5-11-24-18-19/h5-11,18H,2-4,12-17H2,1H3
InChIKeyRQRLXAHWCOMZNF-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.18
Rot. Bonds8

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

1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 58347771) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID58347771
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-2-3-4-16-29-21-9-7-20(8-10-21)23(28)26-14-12-25(13-15-26)22(27)17-19-6-5-11-24-18-19/h5-11,18H,2-4,12-17H2,1H3
InChIKeyRQRLXAHWCOMZNF-UHFFFAOYSA-N
XLogP3.18
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.18
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-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
CID 55670291
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
3-cyclopentyl-1-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 30854834
1-[4-[4-(2-cyclohexylethoxy)benzoyl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 58347929
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone (CID 58347771) is 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone is CCCCCOc1ccc(C(=O)N2CCN(C(=O)Cc3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is RQRLXAHWCOMZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-3-4-16-29-21-9-7-20(8-10-21)23(28)26-14-12-25(13-15-26)22(27)17-19-6-5-11-24-18-19/h5-11,18H,2-4,12-17H2,1H3.
What are the key properties of 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 395.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 58347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).