1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea

C9H20N4O2 — CID 79162393

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)CCC(N)=NO
InChIInChI=1S/C9H20N4O2/c1-4-12(3)9(14)13(5-2)7-6-8(10)11-15/h15H,4-7H2,1-3H3,(H2,10,11)
InChIKeyWIKSZVNDJGCMMF-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.52
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea

1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea (PubChem CID 79162393) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
PubChem CID79162393
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)CCC(N)=NO
InChIInChI=1S/C9H20N4O2/c1-4-12(3)9(14)13(5-2)7-6-8(10)11-15/h15H,4-7H2,1-3H3,(H2,10,11)
InChIKeyWIKSZVNDJGCMMF-UHFFFAOYSA-N
XLogP0.52
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-(3-amino-3-hydroxyiminopropyl)-3-ethyl-3-methyl-1-(2-methylpropyl)urea
CID 79163221
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dimethylbutanamide
CID 77015678
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methylpentanamide
CID 104982299
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
CID 77015086
N-(3-amino-3-hydroxyiminopropyl)-3-ethoxy-N-ethylpropanamide
CID 76946924
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyloctanamide
CID 54992414
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310813
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104521764
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methoxy-2-methylpropanamide
CID 103022071
N-(3-amino-3-hydroxyiminopropyl)-2-cyclopropyl-N-ethylacetamide
CID 76910488
3-(3-amino-3-hydroxyiminopropyl)-1-ethyl-1-methylurea
CID 79163045
N-(3-amino-3-hydroxyiminopropyl)-N-ethyladamantane-1-carboxamide
CID 76910496

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea (CID 79162393) is 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea is CCN(C)C(=O)N(CC)CCC(N)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea?
The InChIKey is WIKSZVNDJGCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-4-12(3)9(14)13(5-2)7-6-8(10)11-15/h15H,4-7H2,1-3H3,(H2,10,11).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea?
1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea has a molecular weight of 216.28 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea is sourced from PubChem (CID 79162393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).