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

C18H24N4O4 — CID 108976948

IUPACethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCc3ccncc3)CC2)CC1
InChIInChI=1S/C18H24N4O4/c1-2-26-17(25)22-11-9-21(10-12-22)16(24)18(5-6-18)15(23)20-13-14-3-7-19-8-4-14/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,20,23)
InChIKeyGLXJSEPEOXHJNJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.78
Rot. Bonds5

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

ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108976948) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108976948
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nameethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCc3ccncc3)CC2)CC1
InChIInChI=1S/C18H24N4O4/c1-2-26-17(25)22-11-9-21(10-12-22)16(24)18(5-6-18)15(23)20-13-14-3-7-19-8-4-14/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,20,23)
InChIKeyGLXJSEPEOXHJNJ-UHFFFAOYSA-N
XLogP0.78
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
1-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 108976949
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
1-(4-benzylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 108976967
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971033
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971227
ethyl 4-[1-(pentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978683
ethyl 4-[[3-oxo-3-(pyridin-4-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023796
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108976948) is ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)NCc3ccncc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is GLXJSEPEOXHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-2-26-17(25)22-11-9-21(10-12-22)16(24)18(5-6-18)15(23)20-13-14-3-7-19-8-4-14/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108976948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).