3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea

C16H26N2O2 — CID 111120344

IUPAC3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-9-18(10-11-19)16(20)17-15-12-13(2)7-8-14(15)3/h7-8,12,19H,4-6,9-11H2,1-3H3,(H,17,20)
InChIKeySCHLYRFDGHAGNL-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.32
Rot. Bonds7

About 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea

3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea (PubChem CID 111120344) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
PubChem CID111120344
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H26N2O2/c1-4-5-6-9-18(10-11-19)16(20)17-15-12-13(2)7-8-14(15)3/h7-8,12,19H,4-6,9-11H2,1-3H3,(H,17,20)
InChIKeySCHLYRFDGHAGNL-UHFFFAOYSA-N
XLogP3.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.32
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

3-[4-(dimethylamino)-2-methylphenyl]-1-(2-hydroxyethyl)-1-pentylurea
CID 111120559
2-[acetyl(pentyl)amino]-N-(2,5-dimethylphenyl)acetamide
CID 113166745
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402
1,1-dibutyl-3-(2-methoxy-5-methylphenyl)urea
CID 5047636
3-(5-bromo-2-fluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120739
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
N-(2,5-dimethylphenyl)-N',N'-dipropyloxamide
CID 108528705
N'-butyl-N-(2,5-dimethylphenyl)-N'-methyloxamide
CID 47334597

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea (CID 111120344) is 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea is CCCCCN(CCO)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea?
The InChIKey is SCHLYRFDGHAGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-5-6-9-18(10-11-19)16(20)17-15-12-13(2)7-8-14(15)3/h7-8,12,19H,4-6,9-11H2,1-3H3,(H,17,20).
What are the key properties of 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea?
3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea has a molecular weight of 278.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea is sourced from PubChem (CID 111120344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).