1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea

C13H28N2O3 — CID 111120811

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C13H28N2O3/c1-10(2)13(5,17)9-15-12(16)14-7-6-8-18-11(3)4/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyFMSIYOBWTKCNCL-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.51
Rot. Bonds8

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea (PubChem CID 111120811) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
PubChem CID111120811
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C13H28N2O3/c1-10(2)13(5,17)9-15-12(16)14-7-6-8-18-11(3)4/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyFMSIYOBWTKCNCL-UHFFFAOYSA-N
XLogP1.51
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
CID 111435214
1-[(E)-3,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108911431
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120987
1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-propan-2-yloxypropyl)urea
CID 108914733
3-amino-2,2-dimethyl-N-(3-propan-2-yloxypropyl)propanamide
CID 81484725
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
2,2,3-trimethyl-3-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004455
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
(2R)-2-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 79012909
(2S)-2-amino-4-methyl-N-(3-propan-2-yloxypropyl)pentanamide
CID 61275418
4-amino-2-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 80543906

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea (CID 111120811) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)NCC(C)(O)C(C)C.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is FMSIYOBWTKCNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3/c1-10(2)13(5,17)9-15-12(16)14-7-6-8-18-11(3)4/h10-11,17H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 260.38 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 111120811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).