1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea

C9H20N2O4 — CID 71398266

IUPAC1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
SMILESCCCCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H20N2O4/c1-2-3-4-10-8(15)11-9(5-12,6-13)7-14/h12-14H,2-7H2,1H3,(H2,10,11,15)
InChIKeyXNKBBHHUPRGAPH-UHFFFAOYSA-N
MW220.27 g/mol
LogP-1.20
Rot. Bonds7

About 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea

1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea (PubChem CID 71398266) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
PubChem CID71398266
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Name1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
SMILESCCCCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H20N2O4/c1-2-3-4-10-8(15)11-9(5-12,6-13)7-14/h12-14H,2-7H2,1H3,(H2,10,11,15)
InChIKeyXNKBBHHUPRGAPH-UHFFFAOYSA-N
XLogP-1.20
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-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-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-tert-butyl-3-hexylurea
CID 115571487
1-butyl-3-octylurea
CID 17269600
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
CID 172563632
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
1-butyl-3-methylurea;hydrochloride
CID 20501295
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
CID 22082421
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea?
The IUPAC name of 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea (CID 71398266) is 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea?
The canonical SMILES for 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea is CCCCNC(=O)NC(CO)(CO)CO.
What is the InChIKey of 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea?
The InChIKey is XNKBBHHUPRGAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4/c1-2-3-4-10-8(15)11-9(5-12,6-13)7-14/h12-14H,2-7H2,1H3,(H2,10,11,15).
What are the key properties of 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea?
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea has a molecular weight of 220.27 g/mol, XLogP of -1.20, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea is sourced from PubChem (CID 71398266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).