[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C20H23N3O4 — CID 46822393

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H23N3O4/c1-14-18(16(12-21)19(27-14)23-10-6-7-11-23)20(25)26-13-17(24)22(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,13H2,1-2H3
InChIKeyBYTLRWLNOADPGZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.20
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 46822393) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID46822393
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H23N3O4/c1-14-18(16(12-21)19(27-14)23-10-6-7-11-23)20(25)26-13-17(24)22(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,13H2,1-2H3
InChIKeyBYTLRWLNOADPGZ-UHFFFAOYSA-N
XLogP3.20
TPSA88.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 46822393) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N(C)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is BYTLRWLNOADPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-18(16(12-21)19(27-14)23-10-6-7-11-23)20(25)26-13-17(24)22(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,13H2,1-2H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 46822393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).