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

C20H23N3O3 — CID 38783932

IUPACethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C20H23N3O3/c1-3-26-20(25)17-8-9-18(21-14-17)22-10-12-23(13-11-22)19(24)16-6-4-15(2)5-7-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyNNOUZLVKOHRWSY-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.53
Rot. Bonds4

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

ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 38783932) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID38783932
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc1
InChIInChI=1S/C20H23N3O3/c1-3-26-20(25)17-8-9-18(21-14-17)22-10-12-23(13-11-22)19(24)16-6-4-15(2)5-7-16/h4-9,14H,3,10-13H2,1-2H3
InChIKeyNNOUZLVKOHRWSY-UHFFFAOYSA-N
XLogP2.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
ethyl 6-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55651011
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 6-[4-(2,3-dimethyl-1H-indole-5-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55599590
ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
ethyl 6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 47078380
ethyl 6-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55578396

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 38783932) is ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is NNOUZLVKOHRWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-26-20(25)17-8-9-18(21-14-17)22-10-12-23(13-11-22)19(24)16-6-4-15(2)5-7-16/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 38783932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).