ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate

C21H27N3O3 — CID 55579197

IUPACethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCOc3ccccc3)CC2)nc1
InChIInChI=1S/C21H27N3O3/c1-2-26-21(25)18-9-10-20(22-17-18)24-14-12-23(13-15-24)11-6-16-27-19-7-4-3-5-8-19/h3-5,7-10,17H,2,6,11-16H2,1H3
InChIKeyAYYFKURSOGWKKH-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.85
Rot. Bonds8

About ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55579197) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55579197
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(CCCOc3ccccc3)CC2)nc1
InChIInChI=1S/C21H27N3O3/c1-2-26-21(25)18-9-10-20(22-17-18)24-14-12-23(13-15-24)11-6-16-27-19-7-4-3-5-8-19/h3-5,7-10,17H,2,6,11-16H2,1H3
InChIKeyAYYFKURSOGWKKH-UHFFFAOYSA-N
XLogP2.85
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]propoxy]benzoate
CID 14989315
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-[3-[(3-amino-1,4-dioxonaphthalen-2-yl)amino]propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 143764592
ethyl 6-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55911339
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
ethyl 4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethoxy]benzoate
CID 19773562
ethyl 6-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33373036
ethyl 6-[4-[5-amino-6-(4,5-dihydro-1,3-thiazol-2-yl)-6-hydroxyhexyl]piperazin-1-yl]pyridine-3-carboxylate
CID 91178920
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55828227

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate (CID 55579197) is ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(CCCOc3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AYYFKURSOGWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-26-21(25)18-9-10-20(22-17-18)24-14-12-23(13-15-24)11-6-16-27-19-7-4-3-5-8-19/h3-5,7-10,17H,2,6,11-16H2,1H3.
What are the key properties of ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55579197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).