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

C28H30N2O — CID 53317510

IUPAC1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea
SMILESCCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H30N2O/c1-3-27(4-2)29-28(31)30(21-25-14-9-6-10-15-25)22-26-17-11-16-24(20-26)19-18-23-12-7-5-8-13-23/h5-17,20,27H,3-4,21-22H2,1-2H3,(H,29,31)
InChIKeyFASDJRWMPFWFNW-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.99
Rot. Bonds7

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

1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea (PubChem CID 53317510) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea
PubChem CID53317510
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea
SMILESCCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C28H30N2O/c1-3-27(4-2)29-28(31)30(21-25-14-9-6-10-15-25)22-26-17-11-16-24(20-26)19-18-23-12-7-5-8-13-23/h5-17,20,27H,3-4,21-22H2,1-2H3,(H,29,31)
InChIKeyFASDJRWMPFWFNW-UHFFFAOYSA-N
XLogP5.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea (CID 53317510) is 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea is CCC(CC)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea?
The InChIKey is FASDJRWMPFWFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O/c1-3-27(4-2)29-28(31)30(21-25-14-9-6-10-15-25)22-26-17-11-16-24(20-26)19-18-23-12-7-5-8-13-23/h5-17,20,27H,3-4,21-22H2,1-2H3,(H,29,31).
What are the key properties of 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea?
1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea has a molecular weight of 410.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pentan-3-yl-1-[[3-(2-phenylethynyl)phenyl]methyl]urea is sourced from PubChem (CID 53317510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).