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

C11H17N3O3 — CID 115192661

IUPAC1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
SMILESCOc1cc(C)c(CNC(=O)NN)cc1OC
InChIInChI=1S/C11H17N3O3/c1-7-4-9(16-2)10(17-3)5-8(7)6-13-11(15)14-12/h4-5H,6,12H2,1-3H3,(H2,13,14,15)
InChIKeyLIRUIWQDVKHCFK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.69
Rot. Bonds4

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

1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea (PubChem CID 115192661) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
PubChem CID115192661
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
SMILESCOc1cc(C)c(CNC(=O)NN)cc1OC
InChIInChI=1S/C11H17N3O3/c1-7-4-9(16-2)10(17-3)5-8(7)6-13-11(15)14-12/h4-5H,6,12H2,1-3H3,(H2,13,14,15)
InChIKeyLIRUIWQDVKHCFK-UHFFFAOYSA-N
XLogP0.69
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.69
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-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-3-methylurea
CID 115169112
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
2-hydroxy-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpropanamide
CID 115178746
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]acetamide
CID 110781243
ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea (CID 115192661) is 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea is COc1cc(C)c(CNC(=O)NN)cc1OC.
What is the InChIKey of 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea?
The InChIKey is LIRUIWQDVKHCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-4-9(16-2)10(17-3)5-8(7)6-13-11(15)14-12/h4-5H,6,12H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea?
1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea has a molecular weight of 239.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea is sourced from PubChem (CID 115192661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).