[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C20H26N2O3 — CID 119651643

IUPAC[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(COc2ccc(C)cc2C)o1
InChIInChI=1S/C20H26N2O3/c1-14-6-8-18(15(2)11-14)24-13-17-7-9-19(25-17)20(23)22-10-4-5-16(22)12-21-3/h6-9,11,16,21H,4-5,10,12-13H2,1-3H3
InChIKeyVIFXCNDRJXRHHF-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.30
Rot. Bonds6

About [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119651643) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119651643
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(COc2ccc(C)cc2C)o1
InChIInChI=1S/C20H26N2O3/c1-14-6-8-18(15(2)11-14)24-13-17-7-9-19(25-17)20(23)22-10-4-5-16(22)12-21-3/h6-9,11,16,21H,4-5,10,12-13H2,1-3H3
InChIKeyVIFXCNDRJXRHHF-UHFFFAOYSA-N
XLogP3.30
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119651643) is [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(COc2ccc(C)cc2C)o1.
What is the InChIKey of [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VIFXCNDRJXRHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-6-8-18(15(2)11-14)24-13-17-7-9-19(25-17)20(23)22-10-4-5-16(22)12-21-3/h6-9,11,16,21H,4-5,10,12-13H2,1-3H3.
What are the key properties of [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119651643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).