1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea

C11H18N4O2 — CID 129110313

IUPAC1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
SMILESCOCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C11H18N4O2/c1-8-5-4-6-10(9(8)7-17-3)15(13)11(16)14(2)12/h4-6H,7,12-13H2,1-3H3
InChIKeyWKNCDOCKACPWEI-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.75
Rot. Bonds3

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

1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea (PubChem CID 129110313) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
PubChem CID129110313
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
SMILESCOCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C11H18N4O2/c1-8-5-4-6-10(9(8)7-17-3)15(13)11(16)14(2)12/h4-6H,7,12-13H2,1-3H3
InChIKeyWKNCDOCKACPWEI-UHFFFAOYSA-N
XLogP0.75
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.75
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'}

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Related Compounds

1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 144830695
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-[2-[[2-(2-chlorophenyl)pyrimidin-4-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 146631760
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
CID 155236372
[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl N-(1-pyrazin-2-ylethylidene)propanehydrazonate
CID 134556970
1,3-diamino-1-[2-[[4-(4-bromo-5-methoxy-1-methylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-3-methylurea
CID 129109978
1,3-diamino-1-[2-[[N-(3,4-dimethoxyphenyl)-C-methylsulfanylcarbonimidoyl]sulfanylmethyl]-3-methylphenyl]-3-methylurea
CID 166669331
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea (CID 129110313) is 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea is COCc1c(C)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea?
The InChIKey is WKNCDOCKACPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-5-4-6-10(9(8)7-17-3)15(13)11(16)14(2)12/h4-6H,7,12-13H2,1-3H3.
What are the key properties of 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea has a molecular weight of 238.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 129110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).