1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea

C12H19N3O3 — CID 115192926

IUPAC1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
SMILESCOc1cc(C)c(CCNC(=O)NN)cc1OC
InChIInChI=1S/C12H19N3O3/c1-8-6-10(17-2)11(18-3)7-9(8)4-5-14-12(16)15-13/h6-7H,4-5,13H2,1-3H3,(H2,14,15,16)
InChIKeyLWLHUWBUYNLOOY-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.73
Rot. Bonds5

About 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea

1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea (PubChem CID 115192926) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
PubChem CID115192926
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
SMILESCOc1cc(C)c(CCNC(=O)NN)cc1OC
InChIInChI=1S/C12H19N3O3/c1-8-6-10(17-2)11(18-3)7-9(8)4-5-14-12(16)15-13/h6-7H,4-5,13H2,1-3H3,(H2,14,15,16)
InChIKeyLWLHUWBUYNLOOY-UHFFFAOYSA-N
XLogP0.73
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
CID 115192661
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
CID 115192963
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789806
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
CID 115235940
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-fluorobenzamide
CID 110789797
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167371
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea (CID 115192926) is 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea is COc1cc(C)c(CCNC(=O)NN)cc1OC.
What is the InChIKey of 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea?
The InChIKey is LWLHUWBUYNLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8-6-10(17-2)11(18-3)7-9(8)4-5-14-12(16)15-13/h6-7H,4-5,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea?
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea has a molecular weight of 253.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea is sourced from PubChem (CID 115192926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).