3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea

C12H19N3O3 — CID 83116209

IUPAC3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19N3O3/c1-15(2)12(18)14-7-6-13-8-9-4-3-5-10(16)11(9)17/h3-5,13,16-17H,6-8H2,1-2H3,(H,14,18)
InChIKeyQLHQDUHHZUFFAW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.46
Rot. Bonds5

About 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83116209) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83116209
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19N3O3/c1-15(2)12(18)14-7-6-13-8-9-4-3-5-10(16)11(9)17/h3-5,13,16-17H,6-8H2,1-2H3,(H,14,18)
InChIKeyQLHQDUHHZUFFAW-UHFFFAOYSA-N
XLogP0.46
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-methoxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116563
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
3-[2-[(6-methoxy-2-pyridinyl)methylamino]ethyl]-1,1-dimethylurea
CID 83121386
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
4-[(2,3-dihydroxyphenyl)methylamino]butanamide
CID 61319309
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
2-[(2,3-dihydroxyphenyl)methylamino]-N-ethyl-N-methylacetamide
CID 114132352
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea (CID 83116209) is 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1cccc(O)c1O.
What is the InChIKey of 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is QLHQDUHHZUFFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15(2)12(18)14-7-6-13-8-9-4-3-5-10(16)11(9)17/h3-5,13,16-17H,6-8H2,1-2H3,(H,14,18).
What are the key properties of 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 253.30 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).