ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate

C21H24N4O4 — CID 109047539

IUPACethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cc2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-8-6-16(7-9-17)19(26)23-15-18-5-3-4-10-22-18/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyVCFWJMYESRAWHM-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.93
Rot. Bonds5

About ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate (PubChem CID 109047539) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
PubChem CID109047539
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cc2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-8-6-16(7-9-17)19(26)23-15-18-5-3-4-10-22-18/h3-10H,2,11-15H2,1H3,(H,23,26)
InChIKeyVCFWJMYESRAWHM-UHFFFAOYSA-N
XLogP1.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[6-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109157674
3-(4-ethylpiperazine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 109053648
ethyl 4-[2-(pyridin-2-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 109136883
4-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 109047547
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
5-(4-methylpiperazine-1-carbonyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109104414
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
2-(piperidine-1-carbonyl)-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 109081218
1-(4-chlorobenzoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 3472038
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate (CID 109047539) is ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is VCFWJMYESRAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-8-6-16(7-9-17)19(26)23-15-18-5-3-4-10-22-18/h3-10H,2,11-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).