3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

C18H27N3O3 — CID 56801224

IUPAC3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C18H27N3O3/c1-15(2)14-24-12-6-17(22)20-8-10-21(11-9-20)18(23)13-16-5-3-4-7-19-16/h3-5,7,15H,6,8-14H2,1-2H3
InChIKeyAURHYYTWQAZHCD-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.36
Rot. Bonds7

About 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one

3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 56801224) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
PubChem CID56801224
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C)COCCC(=O)N1CCN(C(=O)Cc2ccccn2)CC1
InChIInChI=1S/C18H27N3O3/c1-15(2)14-24-12-6-17(22)20-8-10-21(11-9-20)18(23)13-16-5-3-4-7-19-16/h3-5,7,15H,6,8-14H2,1-2H3
InChIKeyAURHYYTWQAZHCD-UHFFFAOYSA-N
XLogP1.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.36
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

2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521781
3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55689866
3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 47080708
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 60563124
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 78872388
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 143237953
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
CID 155998182
1-[4-(5-chloro-2-propan-2-yloxybenzoyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520625

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one (CID 56801224) is 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is CC(C)COCCC(=O)N1CCN(C(=O)Cc2ccccn2)CC1.
What is the InChIKey of 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is AURHYYTWQAZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-15(2)14-24-12-6-17(22)20-8-10-21(11-9-20)18(23)13-16-5-3-4-7-19-16/h3-5,7,15H,6,8-14H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one?
3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56801224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).