1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea

C16H26N2O2 — CID 111450167

IUPAC1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-13(2)9-10-16(3,20)12-18-15(19)17-11-14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyMSBYEGXFDXFSPS-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.67
Rot. Bonds7

About 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea

1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea (PubChem CID 111450167) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
PubChem CID111450167
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-13(2)9-10-16(3,20)12-18-15(19)17-11-14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3,(H2,17,18,19)
InChIKeyMSBYEGXFDXFSPS-UHFFFAOYSA-N
XLogP2.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The IUPAC name of 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea (CID 111450167) is 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea.
What is the SMILES notation for 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The canonical SMILES for 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea is CC(C)CCC(C)(O)CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The InChIKey is MSBYEGXFDXFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13(2)9-10-16(3,20)12-18-15(19)17-11-14-7-5-4-6-8-14/h4-8,13,20H,9-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea?
1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea has a molecular weight of 278.40 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-hydroxy-2,5-dimethylhexyl)urea is sourced from PubChem (CID 111450167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).