1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea

C9H20N4O2 — CID 76910545

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea
SMILESCCN(CCC(N)=NO)C(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-4-13(6-5-8(10)12-15)9(14)11-7(2)3/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14)
InChIKeyYTSGIQASMCFCIG-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.56
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea

1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea (PubChem CID 76910545) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea
PubChem CID76910545
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea
SMILESCCN(CCC(N)=NO)C(=O)NC(C)C
InChIInChI=1S/C9H20N4O2/c1-4-13(6-5-8(10)12-15)9(14)11-7(2)3/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14)
InChIKeyYTSGIQASMCFCIG-UHFFFAOYSA-N
XLogP0.56
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea (CID 76910545) is 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea is CCN(CCC(N)=NO)C(=O)NC(C)C.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea?
The InChIKey is YTSGIQASMCFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-4-13(6-5-8(10)12-15)9(14)11-7(2)3/h7,15H,4-6H2,1-3H3,(H2,10,12)(H,11,14).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea?
1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea has a molecular weight of 216.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-1-ethyl-3-propan-2-ylurea is sourced from PubChem (CID 76910545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).