1-butyl-1,3-bis(2-hydroxyethyl)urea

C9H20N2O3 — CID 19966538

IUPAC1-butyl-1,3-bis(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCCO
InChIInChI=1S/C9H20N2O3/c1-2-3-5-11(6-8-13)9(14)10-4-7-12/h12-13H,2-8H2,1H3,(H,10,14)
InChIKeyXTKDQNGRPYGZIF-UHFFFAOYSA-N
MW204.27 g/mol
LogP-0.22
Rot. Bonds7

About 1-butyl-1,3-bis(2-hydroxyethyl)urea

1-butyl-1,3-bis(2-hydroxyethyl)urea (PubChem CID 19966538) has the molecular formula C9H20N2O3 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-butyl-1,3-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-1,3-bis(2-hydroxyethyl)urea
PubChem CID19966538
Molecular FormulaC9H20N2O3
Molecular Weight204.27 g/mol
Exact Mass204.15
IUPAC Name1-butyl-1,3-bis(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NCCO
InChIInChI=1S/C9H20N2O3/c1-2-3-5-11(6-8-13)9(14)10-4-7-12/h12-13H,2-8H2,1H3,(H,10,14)
InChIKeyXTKDQNGRPYGZIF-UHFFFAOYSA-N
XLogP-0.22
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,3-bis(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-1,3-bis(2-hydroxyethyl)urea (CID 19966538) is 1-butyl-1,3-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-1,3-bis(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-1,3-bis(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)NCCO.
What is the InChIKey of 1-butyl-1,3-bis(2-hydroxyethyl)urea?
The InChIKey is XTKDQNGRPYGZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3/c1-2-3-5-11(6-8-13)9(14)10-4-7-12/h12-13H,2-8H2,1H3,(H,10,14).
What are the key properties of 1-butyl-1,3-bis(2-hydroxyethyl)urea?
1-butyl-1,3-bis(2-hydroxyethyl)urea has a molecular weight of 204.27 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,3-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 19966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).