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

C20H22N4O2 — CID 38775271

IUPACethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc1
InChIInChI=1S/C20H22N4O2/c1-2-26-20(25)18-7-8-19(22-14-18)24-11-9-23(10-12-24)15-17-5-3-16(13-21)4-6-17/h3-8,14H,2,9-12,15H2,1H3
InChIKeyXSNHIFIUDWSVQS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.45
Rot. Bonds5

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

ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 38775271) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID38775271
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc1
InChIInChI=1S/C20H22N4O2/c1-2-26-20(25)18-7-8-19(22-14-18)24-11-9-23(10-12-24)15-17-5-3-16(13-21)4-6-17/h3-8,14H,2,9-12,15H2,1H3
InChIKeyXSNHIFIUDWSVQS-UHFFFAOYSA-N
XLogP2.45
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133455882
ethyl 6-[4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55828227
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
CID 167795930
ethyl 6-[4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33372876
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 38775271) is ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XSNHIFIUDWSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-26-20(25)18-7-8-19(22-14-18)24-11-9-23(10-12-24)15-17-5-3-16(13-21)4-6-17/h3-8,14H,2,9-12,15H2,1H3.
What are the key properties of ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 38775271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).