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

C22H18N2O — CID 112825541

IUPAC1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N2O/c25-22(23-17-20-10-5-2-6-11-20)24-21-13-7-12-19(16-21)15-14-18-8-3-1-4-9-18/h1-13,16H,17H2,(H2,23,24,25)
InChIKeyRBQXQCOBEGIUQG-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.41
Rot. Bonds3

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

1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825541) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825541
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N2O/c25-22(23-17-20-10-5-2-6-11-20)24-21-13-7-12-19(16-21)15-14-18-8-3-1-4-9-18/h1-13,16H,17H2,(H2,23,24,25)
InChIKeyRBQXQCOBEGIUQG-UHFFFAOYSA-N
XLogP4.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825404
N-benzyl-2-[3-(2-phenylethynyl)anilino]acetamide
CID 112814812
1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825472
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-[4-(3-aminoprop-1-ynyl)phenyl]-3-benzylurea
CID 107654436
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
1-[3-(3-aminopropyl)phenyl]-3-benzylurea
CID 107654561

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825541) is 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea is O=C(NCc1ccccc1)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is RBQXQCOBEGIUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c25-22(23-17-20-10-5-2-6-11-20)24-21-13-7-12-19(16-21)15-14-18-8-3-1-4-9-18/h1-13,16H,17H2,(H2,23,24,25).
What are the key properties of 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea?
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 326.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).