1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea

C12H18N4O2 — CID 76979261

IUPAC1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-8(2)14-12(17)16(3)10-6-4-5-9(7-10)11(13)15-18/h4-8,18H,1-3H3,(H2,13,15)(H,14,17)
InChIKeyGXXPMCSSSMSLNZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds3

About 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea

1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea (PubChem CID 76979261) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
PubChem CID76979261
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)c1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-8(2)14-12(17)16(3)10-6-4-5-9(7-10)11(13)15-18/h4-8,18H,1-3H3,(H2,13,15)(H,14,17)
InChIKeyGXXPMCSSSMSLNZ-UHFFFAOYSA-N
XLogP1.34
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
CID 76979502
2-cyclohexyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 76932669
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,5-dimethylfuran-2-carboxamide
CID 76932906
N'-hydroxy-3-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 76979492
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
CID 76932829
3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
CID 76932721
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea (CID 76979261) is 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)c1cccc(C(N)=NO)c1.
What is the InChIKey of 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is GXXPMCSSSMSLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(2)14-12(17)16(3)10-6-4-5-9(7-10)11(13)15-18/h4-8,18H,1-3H3,(H2,13,15)(H,14,17).
What are the key properties of 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea?
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 250.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 76979261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).