1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea

C11H26N4O5 — CID 57024814

IUPAC1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea
SMILESO=C(NCCN(CO)CCO)NCCN(CO)CCO
InChIInChI=1S/C11H26N4O5/c16-7-5-14(9-18)3-1-12-11(20)13-2-4-15(10-19)6-8-17/h16-19H,1-10H2,(H2,12,13,20)
InChIKeyOJAMBPBIBWPRCK-UHFFFAOYSA-N
MW294.35 g/mol
LogP-3.23
Rot. Bonds12

About 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea

1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea (PubChem CID 57024814) has the molecular formula C11H26N4O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea
PubChem CID57024814
Molecular FormulaC11H26N4O5
Molecular Weight294.35 g/mol
Exact Mass294.19
IUPAC Name1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea
SMILESO=C(NCCN(CO)CCO)NCCN(CO)CCO
InChIInChI=1S/C11H26N4O5/c16-7-5-14(9-18)3-1-12-11(20)13-2-4-15(10-19)6-8-17/h16-19H,1-10H2,(H2,12,13,20)
InChIKeyOJAMBPBIBWPRCK-UHFFFAOYSA-N
XLogP-3.23
TPSA128.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea?
The IUPAC name of 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea (CID 57024814) is 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea.
What is the SMILES notation for 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea?
The canonical SMILES for 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea is O=C(NCCN(CO)CCO)NCCN(CO)CCO.
What is the InChIKey of 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea?
The InChIKey is OJAMBPBIBWPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O5/c16-7-5-14(9-18)3-1-12-11(20)13-2-4-15(10-19)6-8-17/h16-19H,1-10H2,(H2,12,13,20).
What are the key properties of 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea?
1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea has a molecular weight of 294.35 g/mol, XLogP of -3.23, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[2-hydroxyethyl(hydroxymethyl)amino]ethyl]urea is sourced from PubChem (CID 57024814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).