1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea

C24H22N2O2 — CID 112838325

IUPAC1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C24H22N2O2/c27-17-16-26(19-22-10-5-2-6-11-22)24(28)25-23-13-7-12-21(18-23)15-14-20-8-3-1-4-9-20/h1-13,18,27H,16-17,19H2,(H,25,28)
InChIKeyDSKBAGSOQMCHEJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.11
Rot. Bonds5

About 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea

1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112838325) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112838325
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(Nc1cccc(C#Cc2ccccc2)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C24H22N2O2/c27-17-16-26(19-22-10-5-2-6-11-22)24(28)25-23-13-7-12-21(18-23)15-14-20-8-3-1-4-9-20/h1-13,18,27H,16-17,19H2,(H,25,28)
InChIKeyDSKBAGSOQMCHEJ-UHFFFAOYSA-N
XLogP4.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
CID 110896764
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CID 110896720
3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 57213701
1-benzyl-3-(3-cyanophenyl)-1-(2-hydroxy-2-methylpropyl)urea
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1-benzyl-3-phenyl-1-propylurea
CID 78786424
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825382
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
1-benzyl-1-(2-hydroxyethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814077
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
1-benzyl-1-(2-hydroxyethyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 110907686

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea (CID 112838325) is 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea is O=C(Nc1cccc(C#Cc2ccccc2)c1)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is DSKBAGSOQMCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-17-16-26(19-22-10-5-2-6-11-22)24(28)25-23-13-7-12-21(18-23)15-14-20-8-3-1-4-9-20/h1-13,18,27H,16-17,19H2,(H,25,28).
What are the key properties of 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 370.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112838325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).