1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea

C33H29N3O — CID 122185529

IUPAC1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-13-6-11-28(21-31)17-16-27-9-4-3-5-10-27)25-32-14-7-12-29(22-32)18-19-30-15-8-20-34-23-30/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37)
InChIKeyLKAAWQFXTOOVNH-UHFFFAOYSA-N
MW483.62 g/mol
LogP6.00
Rot. Bonds5

About 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea

1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea (PubChem CID 122185529) has the molecular formula C33H29N3O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea
PubChem CID122185529
Molecular FormulaC33H29N3O
Molecular Weight483.62 g/mol
Exact Mass483.23
IUPAC Name1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-13-6-11-28(21-31)17-16-27-9-4-3-5-10-27)25-32-14-7-12-29(22-32)18-19-30-15-8-20-34-23-30/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37)
InChIKeyLKAAWQFXTOOVNH-UHFFFAOYSA-N
XLogP6.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea?
The IUPAC name of 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea (CID 122185529) is 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#Cc2cccnc2)c1.
What is the InChIKey of 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea?
The InChIKey is LKAAWQFXTOOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-13-6-11-28(21-31)17-16-27-9-4-3-5-10-27)25-32-14-7-12-29(22-32)18-19-30-15-8-20-34-23-30/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37).
What are the key properties of 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea?
1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea has a molecular weight of 483.62 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-3-ylethynyl)phenyl]methyl]urea is sourced from PubChem (CID 122185529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).