1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea

C8H18N4O4 — CID 12511407

IUPAC1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea
SMILESO=C(NCCO)NCCNC(=O)NCCO
InChIInChI=1S/C8H18N4O4/c13-5-3-11-7(15)9-1-2-10-8(16)12-4-6-14/h13-14H,1-6H2,(H2,9,11,15)(H2,10,12,16)
InChIKeyJNPFDXSDNIPQTG-UHFFFAOYSA-N
MW234.26 g/mol
LogP-2.43
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea

1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea (PubChem CID 12511407) has the molecular formula C8H18N4O4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea
PubChem CID12511407
Molecular FormulaC8H18N4O4
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea
SMILESO=C(NCCO)NCCNC(=O)NCCO
InChIInChI=1S/C8H18N4O4/c13-5-3-11-7(15)9-1-2-10-8(16)12-4-6-14/h13-14H,1-6H2,(H2,9,11,15)(H2,10,12,16)
InChIKeyJNPFDXSDNIPQTG-UHFFFAOYSA-N
XLogP-2.43
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.26
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea (CID 12511407) is 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea is O=C(NCCO)NCCNC(=O)NCCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea?
The InChIKey is JNPFDXSDNIPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O4/c13-5-3-11-7(15)9-1-2-10-8(16)12-4-6-14/h13-14H,1-6H2,(H2,9,11,15)(H2,10,12,16).
What are the key properties of 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea?
1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea has a molecular weight of 234.26 g/mol, XLogP of -2.43, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-(2-hydroxyethylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 12511407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).