1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea

C11H17N3O2 — CID 129110314

IUPAC1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
SMILESCOCc1c(C)cccc1NC(=O)N(C)N
InChIInChI=1S/C11H17N3O2/c1-8-5-4-6-10(9(8)7-16-3)13-11(15)14(2)12/h4-6H,7,12H2,1-3H3,(H,13,15)
InChIKeyXZNSTILHIGUMOY-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.48
Rot. Bonds3

About 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea

1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea (PubChem CID 129110314) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
PubChem CID129110314
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
SMILESCOCc1c(C)cccc1NC(=O)N(C)N
InChIInChI=1S/C11H17N3O2/c1-8-5-4-6-10(9(8)7-16-3)13-11(15)14(2)12/h4-6H,7,12H2,1-3H3,(H,13,15)
InChIKeyXZNSTILHIGUMOY-UHFFFAOYSA-N
XLogP1.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.48
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-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
CID 129109909
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
N-[[2-[[diazenyl(methyl)carbamoyl]amino]-6-methylphenyl]methoxy]propanamide
CID 90192878
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-amino-3-[3-methoxy-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109863
3-[3-bromo-2-(methoxymethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 60616564
1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109811
N-[2-(hydroxymethyl)-3-methylphenyl]acetamide
CID 14368464
3-[3-chloro-2-(methoxymethyl)phenyl]-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 84598763

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea (CID 129110314) is 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea is COCc1c(C)cccc1NC(=O)N(C)N.
What is the InChIKey of 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea?
The InChIKey is XZNSTILHIGUMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-5-4-6-10(9(8)7-16-3)13-11(15)14(2)12/h4-6H,7,12H2,1-3H3,(H,13,15).
What are the key properties of 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea?
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea has a molecular weight of 223.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea is sourced from PubChem (CID 129110314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).