1,3-bis(3-hydroxybutoxymethyl)urea

C11H24N2O5 — CID 71340029

IUPAC1,3-bis(3-hydroxybutoxymethyl)urea
SMILESCC(O)CCOCNC(=O)NCOCCC(C)O
InChIInChI=1S/C11H24N2O5/c1-9(14)3-5-17-7-12-11(16)13-8-18-6-4-10(2)15/h9-10,14-15H,3-8H2,1-2H3,(H2,12,13,16)
InChIKeyQSLJHBWQENHGMJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP-0.22
Rot. Bonds10

About 1,3-bis(3-hydroxybutoxymethyl)urea

1,3-bis(3-hydroxybutoxymethyl)urea (PubChem CID 71340029) has the molecular formula C11H24N2O5 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1,3-bis(3-hydroxybutoxymethyl)urea.

Molecular Properties

Compound Name1,3-bis(3-hydroxybutoxymethyl)urea
PubChem CID71340029
Molecular FormulaC11H24N2O5
Molecular Weight264.32 g/mol
Exact Mass264.17
IUPAC Name1,3-bis(3-hydroxybutoxymethyl)urea
SMILESCC(O)CCOCNC(=O)NCOCCC(C)O
InChIInChI=1S/C11H24N2O5/c1-9(14)3-5-17-7-12-11(16)13-8-18-6-4-10(2)15/h9-10,14-15H,3-8H2,1-2H3,(H2,12,13,16)
InChIKeyQSLJHBWQENHGMJ-UHFFFAOYSA-N
XLogP-0.22
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-3-(3-hydroxybutyl)urea
CID 111337128
4-(2-methoxyethoxy)butan-2-ol
CID 21045149
1,3-bis(hexoxymethyl)urea
CID 88804081
tert-butyl 2-(3-hydroxybutoxy)acetate
CID 175472725
2-(2-methoxyethoxymethylcarbamoylamino)propanoic acid
CID 108894318
N-(4-methylpentoxymethyl)acetamide
CID 139317241
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
1-(methoxymethyl)-3-(2-methylpropyl)urea
CID 110675890
4-hydroxy-N-[2-(2-methylprop-2-enoxy)ethyl]pentanamide
CID 114469554
(2R)-4-[(2R)-2-amino-3-hydroxypropoxy]butan-2-ol
CID 59968163
acetic acid;hexane-2,5-diol
CID 71365730
1,3-bis(3-methylbutyl)urea
CID 22563958

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-hydroxybutoxymethyl)urea?
The IUPAC name of 1,3-bis(3-hydroxybutoxymethyl)urea (CID 71340029) is 1,3-bis(3-hydroxybutoxymethyl)urea.
What is the SMILES notation for 1,3-bis(3-hydroxybutoxymethyl)urea?
The canonical SMILES for 1,3-bis(3-hydroxybutoxymethyl)urea is CC(O)CCOCNC(=O)NCOCCC(C)O.
What is the InChIKey of 1,3-bis(3-hydroxybutoxymethyl)urea?
The InChIKey is QSLJHBWQENHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O5/c1-9(14)3-5-17-7-12-11(16)13-8-18-6-4-10(2)15/h9-10,14-15H,3-8H2,1-2H3,(H2,12,13,16).
What are the key properties of 1,3-bis(3-hydroxybutoxymethyl)urea?
1,3-bis(3-hydroxybutoxymethyl)urea has a molecular weight of 264.32 g/mol, XLogP of -0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-hydroxybutoxymethyl)urea is sourced from PubChem (CID 71340029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).