1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea

C8H18N4O2 — CID 76910559

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea
SMILESCCNC(=O)N(CC)CCC(N)=NO
InChIInChI=1S/C8H18N4O2/c1-3-10-8(13)12(4-2)6-5-7(9)11-14/h14H,3-6H2,1-2H3,(H2,9,11)(H,10,13)
InChIKeyCXJOEJDVIMNKEO-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.17
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea

1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea (PubChem CID 76910559) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea
PubChem CID76910559
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea
SMILESCCNC(=O)N(CC)CCC(N)=NO
InChIInChI=1S/C8H18N4O2/c1-3-10-8(13)12(4-2)6-5-7(9)11-14/h14H,3-6H2,1-2H3,(H2,9,11)(H,10,13)
InChIKeyCXJOEJDVIMNKEO-UHFFFAOYSA-N
XLogP0.17
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.17
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)-1,3-diethylurea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea (CID 76910559) is 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea is CCNC(=O)N(CC)CCC(N)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea?
The InChIKey is CXJOEJDVIMNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-3-10-8(13)12(4-2)6-5-7(9)11-14/h14H,3-6H2,1-2H3,(H2,9,11)(H,10,13).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea?
1-(3-amino-3-hydroxyiminopropyl)-1,3-diethylurea has a molecular weight of 202.26 g/mol, XLogP of 0.17, 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)-1,3-diethylurea is sourced from PubChem (CID 76910559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).