methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate

C16H16ClN3O3 — CID 59242298

IUPACmethyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NCCOc2ccccc2Cl)cn1
InChIInChI=1S/C16H16ClN3O3/c1-22-16(21)7-6-12-10-20-15(11-19-12)18-8-9-23-14-5-3-2-4-13(14)17/h2-7,10-11H,8-9H2,1H3,(H,18,20)/b7-6+
InChIKeyLWGGCUKVFZFZNL-VOTSOKGWSA-N
MW333.78 g/mol
LogP2.81
Rot. Bonds7

About methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242298) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242298
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Namemethyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(NCCOc2ccccc2Cl)cn1
InChIInChI=1S/C16H16ClN3O3/c1-22-16(21)7-6-12-10-20-15(11-19-12)18-8-9-23-14-5-3-2-4-13(14)17/h2-7,10-11H,8-9H2,1H3,(H,18,20)/b7-6+
InChIKeyLWGGCUKVFZFZNL-VOTSOKGWSA-N
XLogP2.81
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[5-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242422
methyl (E)-3-[5-[[(2R)-1-anilino-1-oxopropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 59242357
methyl 3-[5-[[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91236290
5-(2-methoxyethylamino)-N-(2-methoxyphenyl)pyrazine-2-carboxamide
CID 109275954
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
methyl 3-[5-[[(2R)-1-[cyclohexyl(methyl)amino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91606424
N-[2-(2-chlorophenoxy)ethyl]-2-propan-2-yloxyaniline
CID 54802475
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
N-[2-(2-chlorophenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
CID 54801723

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate (CID 59242298) is methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(NCCOc2ccccc2Cl)cn1.
What is the InChIKey of methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is LWGGCUKVFZFZNL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-22-16(21)7-6-12-10-20-15(11-19-12)18-8-9-23-14-5-3-2-4-13(14)17/h2-7,10-11H,8-9H2,1H3,(H,18,20)/b7-6+.
What are the key properties of methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 333.78 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[2-(2-chlorophenoxy)ethylamino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).