1-butyl-3-(oxolan-3-yl)urea

C9H18N2O2 — CID 115755742

IUPAC1-butyl-3-(oxolan-3-yl)urea
SMILESCCCCNC(=O)NC1CCOC1
InChIInChI=1S/C9H18N2O2/c1-2-3-5-10-9(12)11-8-4-6-13-7-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyACYRABYVHHBIGA-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.87
Rot. Bonds4

About 1-butyl-3-(oxolan-3-yl)urea

1-butyl-3-(oxolan-3-yl)urea (PubChem CID 115755742) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-butyl-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(oxolan-3-yl)urea
PubChem CID115755742
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-butyl-3-(oxolan-3-yl)urea
SMILESCCCCNC(=O)NC1CCOC1
InChIInChI=1S/C9H18N2O2/c1-2-3-5-10-9(12)11-8-4-6-13-7-8/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyACYRABYVHHBIGA-UHFFFAOYSA-N
XLogP0.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-3-yl)-3-(3-propoxypropyl)urea
CID 116657253
N-[2-(oxolan-3-ylcarbamoylamino)ethyl]acetamide
CID 115759237
1-(4-aminopentyl)-3-(oxolan-3-yl)urea
CID 106125032
1-(2,2-dimethylheptyl)-3-(oxolan-3-yl)urea
CID 115759165
1-(5-amino-4-methylpentyl)-3-(oxolan-3-yl)urea
CID 106153750
1-[4-[methyl(propan-2-yl)amino]butyl]-3-(oxolan-3-yl)urea
CID 115758991
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(oxolan-3-yl)urea
CID 113321959
2-amino-N-(oxolan-3-yl)hexanamide
CID 80713232
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
1-[2-(2-methylprop-2-enoxy)ethyl]-3-(oxolan-3-yl)urea
CID 115759183
(2S)-2-(oxolan-3-ylcarbamoylamino)hexanoic acid
CID 107144880

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(oxolan-3-yl)urea?
The IUPAC name of 1-butyl-3-(oxolan-3-yl)urea (CID 115755742) is 1-butyl-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-butyl-3-(oxolan-3-yl)urea is CCCCNC(=O)NC1CCOC1.
What is the InChIKey of 1-butyl-3-(oxolan-3-yl)urea?
The InChIKey is ACYRABYVHHBIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-3-5-10-9(12)11-8-4-6-13-7-8/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-butyl-3-(oxolan-3-yl)urea?
1-butyl-3-(oxolan-3-yl)urea has a molecular weight of 186.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(oxolan-3-yl)urea is sourced from PubChem (CID 115755742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).