methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate

C18H18N2O4 — CID 86791153

IUPACmethyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(C(=O)N(CCC#N)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18N2O4/c1-12-5-6-15(9-13(12)2)20(8-4-7-19)17(21)16-10-14(11-24-16)18(22)23-3/h5-6,9-11H,4,8H2,1-3H3
InChIKeyFBWIASNNOJKION-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.24
Rot. Bonds5

About methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate

methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate (PubChem CID 86791153) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
PubChem CID86791153
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(C(=O)N(CCC#N)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18N2O4/c1-12-5-6-15(9-13(12)2)20(8-4-7-19)17(21)16-10-14(11-24-16)18(22)23-3/h5-6,9-11H,4,8H2,1-3H3
InChIKeyFBWIASNNOJKION-UHFFFAOYSA-N
XLogP3.24
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 86979013
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
CID 86979034
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid
CID 104607071
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 98486914
3-[N-(furan-2-carbonyl)-3,4-dimethylanilino]propanoic acid
CID 82321480
N-[3-[N-(2-cyanoethyl)-3,4-dimethylanilino]-3-oxopropyl]adamantane-1-carboxamide
CID 86890756
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-4-methylbenzamide
CID 54982144

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate (CID 86791153) is methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate is COC(=O)c1coc(C(=O)N(CCC#N)c2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate?
The InChIKey is FBWIASNNOJKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-6-15(9-13(12)2)20(8-4-7-19)17(21)16-10-14(11-24-16)18(22)23-3/h5-6,9-11H,4,8H2,1-3H3.
What are the key properties of methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate?
methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-cyanoethyl-(3,4-dimethylphenyl)carbamoyl]furan-3-carboxylate is sourced from PubChem (CID 86791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).