1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea

C8H18N2O3 — CID 22900659

IUPAC1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea
SMILESCCCCN(CCO)C(=O)N(C)O
InChIInChI=1S/C8H18N2O3/c1-3-4-5-10(6-7-11)8(12)9(2)13/h11,13H,3-7H2,1-2H3
InChIKeyHZKXQHHKMNDASA-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.52
Rot. Bonds5

About 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea

1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea (PubChem CID 22900659) has the molecular formula C8H18N2O3 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea.

Molecular Properties

Compound Name1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea
PubChem CID22900659
Molecular FormulaC8H18N2O3
Molecular Weight190.24 g/mol
Exact Mass190.13
IUPAC Name1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea
SMILESCCCCN(CCO)C(=O)N(C)O
InChIInChI=1S/C8H18N2O3/c1-3-4-5-10(6-7-11)8(12)9(2)13/h11,13H,3-7H2,1-2H3
InChIKeyHZKXQHHKMNDASA-UHFFFAOYSA-N
XLogP0.52
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea?
The IUPAC name of 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea (CID 22900659) is 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea.
What is the SMILES notation for 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea?
The canonical SMILES for 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea is CCCCN(CCO)C(=O)N(C)O.
What is the InChIKey of 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea?
The InChIKey is HZKXQHHKMNDASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3/c1-3-4-5-10(6-7-11)8(12)9(2)13/h11,13H,3-7H2,1-2H3.
What are the key properties of 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea?
1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea has a molecular weight of 190.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hydroxy-1-(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 22900659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).