ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate

C21H26N4O3 — CID 109287547

IUPACethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C21H26N4O3/c1-2-28-21(27)16-11-7-8-12-17(16)25-19-14-22-18(13-23-19)20(26)24-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeySZTZCKHCSYQDBB-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate

ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate (PubChem CID 109287547) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate
PubChem CID109287547
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cnc(C(=O)NC2CCCCCC2)cn1
InChIInChI=1S/C21H26N4O3/c1-2-28-21(27)16-11-7-8-12-17(16)25-19-14-22-18(13-23-19)20(26)24-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeySZTZCKHCSYQDBB-UHFFFAOYSA-N
XLogP3.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-(cycloheptylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109161084
N-cyclopentyl-5-(2-methylanilino)pyrazine-2-carboxamide
CID 109273966
ethyl 2-[[6-(cyclopropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109110175
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
N-cyclohexyl-5-(2-fluoroanilino)pyrazine-2-carboxamide
CID 109274738
5-(2-tert-butylanilino)-N-cycloheptylpyrazine-2-carboxamide
CID 109287489
ethyl 2-[[5-(2-fluoroanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109292458
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate (CID 109287547) is ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cnc(C(=O)NC2CCCCCC2)cn1.
What is the InChIKey of ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The InChIKey is SZTZCKHCSYQDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-28-21(27)16-11-7-8-12-17(16)25-19-14-22-18(13-23-19)20(26)24-15-9-5-3-4-6-10-15/h7-8,11-15H,2-6,9-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate?
ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(cycloheptylcarbamoyl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109287547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).