1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea

C11H15FN4O2 — CID 76928364

IUPAC1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
SMILESCC(C(N)=NO)N(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FN4O2/c1-7(10(13)15-18)16(2)11(17)14-9-5-3-8(12)4-6-9/h3-7,18H,1-2H3,(H2,13,15)(H,14,17)
InChIKeyAXGUZQDNILXPJZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.42
Rot. Bonds3

About 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea

1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea (PubChem CID 76928364) has the molecular formula C11H15FN4O2 and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
PubChem CID76928364
Molecular FormulaC11H15FN4O2
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
SMILESCC(C(N)=NO)N(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H15FN4O2/c1-7(10(13)15-18)16(2)11(17)14-9-5-3-8(12)4-6-9/h3-7,18H,1-2H3,(H2,13,15)(H,14,17)
InChIKeyAXGUZQDNILXPJZ-UHFFFAOYSA-N
XLogP1.42
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.42
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

1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,4-difluoro-N-methylbenzamide
CID 76928439
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 104639471
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
3-(4-aminophenyl)-1-methyl-1-propan-2-ylurea
CID 43469006
(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10949261
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 76928306

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea (CID 76928364) is 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea is CC(C(N)=NO)N(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is AXGUZQDNILXPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-7(10(13)15-18)16(2)11(17)14-9-5-3-8(12)4-6-9/h3-7,18H,1-2H3,(H2,13,15)(H,14,17).
What are the key properties of 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea?
1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 254.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 76928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).