1-butyl-3-(1-hydroxybutan-2-yl)urea

C9H20N2O2 — CID 43393019

IUPAC1-butyl-3-(1-hydroxybutan-2-yl)urea
SMILESCCCCNC(=O)NC(CC)CO
InChIInChI=1S/C9H20N2O2/c1-3-5-6-10-9(13)11-8(4-2)7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13)
InChIKeyOPBUIBSDLHRQJS-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.86
Rot. Bonds6

About 1-butyl-3-(1-hydroxybutan-2-yl)urea

1-butyl-3-(1-hydroxybutan-2-yl)urea (PubChem CID 43393019) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-butyl-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-hydroxybutan-2-yl)urea
PubChem CID43393019
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name1-butyl-3-(1-hydroxybutan-2-yl)urea
SMILESCCCCNC(=O)NC(CC)CO
InChIInChI=1S/C9H20N2O2/c1-3-5-6-10-9(13)11-8(4-2)7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13)
InChIKeyOPBUIBSDLHRQJS-UHFFFAOYSA-N
XLogP0.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(1-hydroxybutan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-butyl-3-hexan-3-ylurea
CID 115596662
1-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934
N-(1-hydroxybutan-2-yl)pentanamide
CID 43417907
1-heptyl-3-[1-hydroxy-6-(methylcarbamoylamino)hexan-2-yl]urea
CID 90441493
1-(1-hydroxybutan-2-yl)-3-methylurea
CID 115279269
1-heptan-4-yl-3-pentylurea
CID 123857321
N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
N-butyl-2-(1-hydroxybutan-2-ylamino)acetamide
CID 60671634
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894449
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-butyl-3-(1-hydroxybutan-2-yl)urea (CID 43393019) is 1-butyl-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-butyl-3-(1-hydroxybutan-2-yl)urea is CCCCNC(=O)NC(CC)CO.
What is the InChIKey of 1-butyl-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is OPBUIBSDLHRQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-3-5-6-10-9(13)11-8(4-2)7-12/h8,12H,3-7H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-butyl-3-(1-hydroxybutan-2-yl)urea?
1-butyl-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 188.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 43393019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).