3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea

C12H19N3O3 — CID 115192794

IUPAC3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
SMILESCOc1cc(C)c(CN(C)C(=O)NN)cc1OC
InChIInChI=1S/C12H19N3O3/c1-8-5-10(17-3)11(18-4)6-9(8)7-15(2)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16)
InChIKeyUMPQYQGRNALYGA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.03
Rot. Bonds4

About 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea

3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea (PubChem CID 115192794) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
PubChem CID115192794
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
SMILESCOc1cc(C)c(CN(C)C(=O)NN)cc1OC
InChIInChI=1S/C12H19N3O3/c1-8-5-10(17-3)11(18-4)6-9(8)7-15(2)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16)
InChIKeyUMPQYQGRNALYGA-UHFFFAOYSA-N
XLogP1.03
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
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'}

Analyze 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983852
3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115192837
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
CID 115192661
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
3-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 38009809
3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
CID 115193053
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821
tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea (CID 115192794) is 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea is COc1cc(C)c(CN(C)C(=O)NN)cc1OC.
What is the InChIKey of 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea?
The InChIKey is UMPQYQGRNALYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8-5-10(17-3)11(18-4)6-9(8)7-15(2)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16).
What are the key properties of 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea?
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea has a molecular weight of 253.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 115192794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).