3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea

C12H19N3O2 — CID 115192837

IUPAC3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
SMILESCOc1c(C)cc(CN(C)C(=O)NN)cc1C
InChIInChI=1S/C12H19N3O2/c1-8-5-10(6-9(2)11(8)17-4)7-15(3)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16)
InChIKeyBNQRWLUGMHRUCZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.33
Rot. Bonds3

About 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea

3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea (PubChem CID 115192837) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
PubChem CID115192837
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
SMILESCOc1c(C)cc(CN(C)C(=O)NN)cc1C
InChIInChI=1S/C12H19N3O2/c1-8-5-10(6-9(2)11(8)17-4)7-15(3)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16)
InChIKeyBNQRWLUGMHRUCZ-UHFFFAOYSA-N
XLogP1.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115189907
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methylhydroxylamine
CID 82606327
2-(cyclopropylmethylamino)-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methylacetamide
CID 119766880
(2S)-2-amino-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N,4-dimethylpentanamide
CID 119766907
3-[1-(furan-2-yl)ethyl]-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 86880553
(2R)-2-[(4-methoxy-3,5-dimethylphenyl)methyl-methylamino]propanamide
CID 94817225
1-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-1,3-dimethylurea
CID 115169536
2-amino-N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668150
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea (CID 115192837) is 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea is COc1c(C)cc(CN(C)C(=O)NN)cc1C.
What is the InChIKey of 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea?
The InChIKey is BNQRWLUGMHRUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-5-10(6-9(2)11(8)17-4)7-15(3)12(16)14-13/h5-6H,7,13H2,1-4H3,(H,14,16).
What are the key properties of 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea?
3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea has a molecular weight of 237.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 115192837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).