1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea

C18H18N2O2 — CID 110896764

IUPAC1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
SMILESC#Cc1cccc(NC(=O)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C18H18N2O2/c1-2-15-9-6-10-17(13-15)19-18(22)20(11-12-21)14-16-7-4-3-5-8-16/h1,3-10,13,21H,11-12,14H2,(H,19,22)
InChIKeyFUFYSYUSOWAQES-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.69
Rot. Bonds5

About 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea

1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 110896764) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
PubChem CID110896764
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
SMILESC#Cc1cccc(NC(=O)N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C18H18N2O2/c1-2-15-9-6-10-17(13-15)19-18(22)20(11-12-21)14-16-7-4-3-5-8-16/h1,3-10,13,21H,11-12,14H2,(H,19,22)
InChIKeyFUFYSYUSOWAQES-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.69
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-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112838325
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
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
CID 75444536
1-benzyl-3-phenyl-1-propylurea
CID 78786424
N-(3-ethynylphenyl)-2-[3-hydroxypropyl(methyl)amino]acetamide
CID 110898647
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-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565003
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-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea (CID 110896764) is 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea is C#Cc1cccc(NC(=O)N(CCO)Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is FUFYSYUSOWAQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-15-9-6-10-17(13-15)19-18(22)20(11-12-21)14-16-7-4-3-5-8-16/h1,3-10,13,21H,11-12,14H2,(H,19,22).
What are the key properties of 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea?
1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 294.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 110896764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).