1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea

C11H16N4O3 — CID 154032348

IUPAC1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea
SMILESCNC(=O)N(Cc1ccc(C(N)=NO)cc1)OC
InChIInChI=1S/C11H16N4O3/c1-13-11(16)15(18-2)7-8-3-5-9(6-4-8)10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyWEWUEELEDQHYRT-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.48
Rot. Bonds4

About 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea

1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea (PubChem CID 154032348) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea.

Molecular Properties

Compound Name1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea
PubChem CID154032348
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea
SMILESCNC(=O)N(Cc1ccc(C(N)=NO)cc1)OC
InChIInChI=1S/C11H16N4O3/c1-13-11(16)15(18-2)7-8-3-5-9(6-4-8)10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16)
InChIKeyWEWUEELEDQHYRT-UHFFFAOYSA-N
XLogP0.48
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide
CID 172972497
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
CID 91049335
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 141134669
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
CID 77035835
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
N'-hydroxy-4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 43196897

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea?
The IUPAC name of 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea (CID 154032348) is 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea.
What is the SMILES notation for 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea?
The canonical SMILES for 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea is CNC(=O)N(Cc1ccc(C(N)=NO)cc1)OC.
What is the InChIKey of 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea?
The InChIKey is WEWUEELEDQHYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-11(16)15(18-2)7-8-3-5-9(6-4-8)10(12)14-17/h3-6,17H,7H2,1-2H3,(H2,12,14)(H,13,16).
What are the key properties of 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea?
1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea has a molecular weight of 252.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea is sourced from PubChem (CID 154032348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).