1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea

C22H26N6O7 — CID 157285283

IUPAC1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea
SMILESCNC(=O)N(O)Cc1cc2ccccc2o1.NC(=O)N(O)Cc1cc2ccccc2o1.NC(N)=O
InChIInChI=1S/C11H12N2O3.C10H10N2O3.CH4N2O/c1-12-11(14)13(15)7-9-6-8-4-2-3-5-10(8)16-9;11-10(13)12(14)6-8-5-7-3-1-2-4-9(7)15-8;2-1(3)4/h2-6,15H,7H2,1H3,(H,12,14);1-5,14H,6H2,(H2,11,13);(H4,2,3,4)
InChIKeyBADTULBOGULWEE-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.69
Rot. Bonds4

About 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea

1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea (PubChem CID 157285283) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea
PubChem CID157285283
Molecular FormulaC22H26N6O7
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea
SMILESCNC(=O)N(O)Cc1cc2ccccc2o1.NC(=O)N(O)Cc1cc2ccccc2o1.NC(N)=O
InChIInChI=1S/C11H12N2O3.C10H10N2O3.CH4N2O/c1-12-11(14)13(15)7-9-6-8-4-2-3-5-10(8)16-9;11-10(13)12(14)6-8-5-7-3-1-2-4-9(7)15-8;2-1(3)4/h2-6,15H,7H2,1H3,(H,12,14);1-5,14H,6H2,(H2,11,13);(H4,2,3,4)
InChIKeyBADTULBOGULWEE-UHFFFAOYSA-N
XLogP2.69
TPSA214.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-benzofuran-2-yl)ethyl]-1-hydroxyurea
CID 57051691
N-(1-benzofuran-2-ylmethyl)-N,3-dimethylbutanamide
CID 110732893
2-[1-benzofuran-2-ylmethyl(methyl)amino]acetic acid;hydrochloride
CID 119032828
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
2-[2-[1-benzofuran-2-ylmethyl(methyl)sulfamoyl]phenyl]-N-hydroxyacetamide
CID 18413981
2-(1-benzofuran-2-ylmethylamino)propanamide
CID 43402391
2-[1-benzofuran-2-ylmethyl(ethyl)amino]acetic acid
CID 65063124
N'-(1-benzofuran-2-ylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 30734803
N-(1-benzofuran-2-ylmethyl)-3-(carbamoylamino)-N-phenylpropanamide
CID 42793623
1-N-(1-benzofuran-2-ylmethyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115317243

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea (CID 157285283) is 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea is CNC(=O)N(O)Cc1cc2ccccc2o1.NC(=O)N(O)Cc1cc2ccccc2o1.NC(N)=O.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea?
The InChIKey is BADTULBOGULWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C10H10N2O3.CH4N2O/c1-12-11(14)13(15)7-9-6-8-4-2-3-5-10(8)16-9;11-10(13)12(14)6-8-5-7-3-1-2-4-9(7)15-8;2-1(3)4/h2-6,15H,7H2,1H3,(H,12,14);1-5,14H,6H2,(H2,11,13);(H4,2,3,4).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea?
1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea has a molecular weight of 486.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-1-hydroxy-3-methylurea;1-(1-benzofuran-2-ylmethyl)-1-hydroxyurea;urea is sourced from PubChem (CID 157285283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).