1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea

C13H19FN4O3 — CID 76993854

IUPAC1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(CCC(N)=NO)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN4O3/c1-21-9-8-18(7-6-12(15)17-20)13(19)16-11-5-3-2-4-10(11)14/h2-5,20H,6-9H2,1H3,(H2,15,17)(H,16,19)
InChIKeyMYRUJIINLUHVLH-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.44
Rot. Bonds7

About 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea

1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea (PubChem CID 76993854) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
PubChem CID76993854
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
SMILESCOCCN(CCC(N)=NO)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN4O3/c1-21-9-8-18(7-6-12(15)17-20)13(19)16-11-5-3-2-4-10(11)14/h2-5,20H,6-9H2,1H3,(H2,15,17)(H,16,19)
InChIKeyMYRUJIINLUHVLH-UHFFFAOYSA-N
XLogP1.44
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.44
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

1-(2-amino-2-hydroxyiminoethyl)-3-(2-fluorophenyl)-1-methylurea
CID 76929064
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
3-(2-fluorophenyl)-1-(2-methoxyethyl)-1-(pyrrolidin-2-ylmethyl)urea
CID 106613441
3-amino-N-(2-fluorophenyl)-3-hydroxyiminopropanamide
CID 53397139
1-(2-methoxyethyl)-3-naphthalen-1-yl-1-propylurea
CID 3823639
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methoxyethyl)propanamide
CID 55219793
3-(5-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 111431211
2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4221802
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437
3-[(2-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)urea
CID 108897546
N'-hydroxy-3-[N-(2-methoxyethyl)anilino]propanimidamide
CID 24710523
3-(2-tert-butylphenyl)-1-(2-methoxyethyl)-1-propylurea
CID 3850289

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea (CID 76993854) is 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea is COCCN(CCC(N)=NO)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The InChIKey is MYRUJIINLUHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-21-9-8-18(7-6-12(15)17-20)13(19)16-11-5-3-2-4-10(11)14/h2-5,20H,6-9H2,1H3,(H2,15,17)(H,16,19).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea has a molecular weight of 298.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 76993854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).