2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide

C17H19N3O5 — CID 56798552

IUPAC2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
SMILESCc1ccc(OCc2ccc(C(=O)NC(C(N)=O)C(N)=O)o2)c(C)c1
InChIInChI=1S/C17H19N3O5/c1-9-3-5-12(10(2)7-9)24-8-11-4-6-13(25-11)17(23)20-14(15(18)21)16(19)22/h3-7,14H,8H2,1-2H3,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyOBKGFCJBEGGADI-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.54
Rot. Bonds7

About 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide

2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide (PubChem CID 56798552) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
PubChem CID56798552
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
SMILESCc1ccc(OCc2ccc(C(=O)NC(C(N)=O)C(N)=O)o2)c(C)c1
InChIInChI=1S/C17H19N3O5/c1-9-3-5-12(10(2)7-9)24-8-11-4-6-13(25-11)17(23)20-14(15(18)21)16(19)22/h3-7,14H,8H2,1-2H3,(H2,18,21)(H2,19,22)(H,20,23)
InChIKeyOBKGFCJBEGGADI-UHFFFAOYSA-N
XLogP0.54
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 47069838
(2R)-2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119244528
5-[(2,4-dimethylphenoxy)methyl]-N-(2-hydroxypropyl)furan-2-carboxamide
CID 110902991
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 55997594
5-[(2,4-dimethylphenoxy)methyl]-N-[[4-(methoxymethyl)phenyl]methyl]furan-2-carboxamide
CID 55996476
N-butan-2-yl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452717
5-[(2,4-dimethylphenoxy)methyl]-N-(2,5-dimethylpyrazol-3-yl)furan-2-carboxamide
CID 47070392
4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230206
[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]methanamine
CID 62452413
5-[(2,4-dimethylphenoxy)methyl]-N-(5-fluoro-2-pyridinyl)furan-2-carboxamide
CID 52886151
5-[(2,4-dimethylphenoxy)methyl]-N-(1-methylpyrazol-4-yl)furan-2-carboxamide
CID 60566843
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119458931

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide?
The IUPAC name of 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide (CID 56798552) is 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide.
What is the SMILES notation for 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide?
The canonical SMILES for 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide is Cc1ccc(OCc2ccc(C(=O)NC(C(N)=O)C(N)=O)o2)c(C)c1.
What is the InChIKey of 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide?
The InChIKey is OBKGFCJBEGGADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-9-3-5-12(10(2)7-9)24-8-11-4-6-13(25-11)17(23)20-14(15(18)21)16(19)22/h3-7,14H,8H2,1-2H3,(H2,18,21)(H2,19,22)(H,20,23).
What are the key properties of 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide?
2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide has a molecular weight of 345.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide is sourced from PubChem (CID 56798552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).