1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea

C17H36N2O2 — CID 22381290

IUPAC1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea
SMILESCCCCNC(=O)NCC(CC)C(O)C(CC)CCCC
InChIInChI=1S/C17H36N2O2/c1-5-9-11-14(7-3)16(20)15(8-4)13-19-17(21)18-12-10-6-2/h14-16,20H,5-13H2,1-4H3,(H2,18,19,21)
InChIKeyISDPCOJFFJXHMH-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.69
Rot. Bonds12

About 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea

1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea (PubChem CID 22381290) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea
PubChem CID22381290
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea
SMILESCCCCNC(=O)NCC(CC)C(O)C(CC)CCCC
InChIInChI=1S/C17H36N2O2/c1-5-9-11-14(7-3)16(20)15(8-4)13-19-17(21)18-12-10-6-2/h14-16,20H,5-13H2,1-4H3,(H2,18,19,21)
InChIKeyISDPCOJFFJXHMH-UHFFFAOYSA-N
XLogP3.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Hydroxyethyl)-N'-(3,7,11,15-tetramethylhexadecyl)urea
CID 60047962
1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea
CID 15735047
1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea
CID 15735081
(2-Ethyl-3-hydroxyhexyl)urea
CID 22381162
1-(2,4-Diethyl-3-hydroxyoctyl)-5-methylimidazolidin-2-one
CID 22381198
1-Ethyl-3-(2-ethyl-3-hydroxyhexyl)urea
CID 22381298
1-(2-Ethyl-3-hydroxyhexyl)-3-methylurea
CID 22381322
1-(2,4-Diethyl-3-hydroxyoctyl)imidazolidin-2-one
CID 22381346
1-(2,4-Diethyl-3-hydroxyoctyl)-3-ethylurea
CID 22381351
(2,4-Diethyl-3-hydroxyoctyl)urea
CID 22381377
1-(2,4-Diethyl-3-hydroxyoctyl)-3-methylurea
CID 22381382
1-Butyl-3-(2-ethyl-3-hydroxyhexyl)urea
CID 22381415

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea?
The IUPAC name of 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea (CID 22381290) is 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea.
What is the SMILES notation for 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea?
The canonical SMILES for 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea is CCCCNC(=O)NCC(CC)C(O)C(CC)CCCC.
What is the InChIKey of 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea?
The InChIKey is ISDPCOJFFJXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-5-9-11-14(7-3)16(20)15(8-4)13-19-17(21)18-12-10-6-2/h14-16,20H,5-13H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea?
1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea has a molecular weight of 300.49 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-diethyl-3-hydroxyoctyl)urea is sourced from PubChem (CID 22381290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).