ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane

C22H34N2O4 — CID 143718647

IUPACethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane
SMILESCCC.CCOC(=O)C1(CCCCc2ccccc2)N=C(OC)CN=C1OC
InChIInChI=1S/C19H26N2O4.C3H8/c1-4-25-18(22)19(17(24-3)20-14-16(21-19)23-2)13-9-8-12-15-10-6-5-7-11-15;1-3-2/h5-7,10-11H,4,8-9,12-14H2,1-3H3;3H2,1-2H3
InChIKeyCPDXAHWTRGNWIQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.22
Rot. Bonds7

About ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane

ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane (PubChem CID 143718647) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane.

Molecular Properties

Compound Nameethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane
PubChem CID143718647
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nameethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane
SMILESCCC.CCOC(=O)C1(CCCCc2ccccc2)N=C(OC)CN=C1OC
InChIInChI=1S/C19H26N2O4.C3H8/c1-4-25-18(22)19(17(24-3)20-14-16(21-19)23-2)13-9-8-12-15-10-6-5-7-11-15;1-3-2/h5-7,10-11H,4,8-9,12-14H2,1-3H3;3H2,1-2H3
InChIKeyCPDXAHWTRGNWIQ-UHFFFAOYSA-N
XLogP4.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 6-phenylhexyl carbonate
CID 67250774
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
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CID 159021181
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
butylbenzene;ethyl carbamate
CID 175305774
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane?
The IUPAC name of ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane (CID 143718647) is ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane.
What is the SMILES notation for ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane?
The canonical SMILES for ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane is CCC.CCOC(=O)C1(CCCCc2ccccc2)N=C(OC)CN=C1OC.
What is the InChIKey of ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane?
The InChIKey is CPDXAHWTRGNWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C3H8/c1-4-25-18(22)19(17(24-3)20-14-16(21-19)23-2)13-9-8-12-15-10-6-5-7-11-15;1-3-2/h5-7,10-11H,4,8-9,12-14H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane?
ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane has a molecular weight of 390.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane is sourced from PubChem (CID 143718647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).