2-[(3,4-dihydroxyphenyl)methylamino]ethylurea

C10H15N3O3 — CID 83111530

IUPAC2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H15N3O3/c11-10(16)13-4-3-12-6-7-1-2-8(14)9(15)5-7/h1-2,5,12,14-15H,3-4,6H2,(H3,11,13,16)
InChIKeyQQCJDRRJMBKACX-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.14
Rot. Bonds5

About 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea

2-[(3,4-dihydroxyphenyl)methylamino]ethylurea (PubChem CID 83111530) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
PubChem CID83111530
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
SMILESNC(=O)NCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H15N3O3/c11-10(16)13-4-3-12-6-7-1-2-8(14)9(15)5-7/h1-2,5,12,14-15H,3-4,6H2,(H3,11,13,16)
InChIKeyQQCJDRRJMBKACX-UHFFFAOYSA-N
XLogP-0.14
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
CID 83111406
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol
CID 175227935

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea (CID 83111530) is 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea is NC(=O)NCCNCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea?
The InChIKey is QQCJDRRJMBKACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c11-10(16)13-4-3-12-6-7-1-2-8(14)9(15)5-7/h1-2,5,12,14-15H,3-4,6H2,(H3,11,13,16).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea?
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea has a molecular weight of 225.25 g/mol, XLogP of -0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylamino]ethylurea is sourced from PubChem (CID 83111530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).