1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea

C33H28ClN3O — CID 46213655

IUPAC1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-8-4-6-29(22-31)12-10-27-17-19-35-20-18-27)23-30-7-3-5-28(21-30)11-9-26-13-15-32(34)16-14-26/h3-8,13-22,25H,23-24H2,1-2H3,(H,36,38)
InChIKeyOVMCDUWMLQPNBU-UHFFFAOYSA-N
MW518.06 g/mol
LogP6.65
Rot. Bonds5

About 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea

1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea (PubChem CID 46213655) has the molecular formula C33H28ClN3O and a molecular weight of 518.06 g/mol. Its IUPAC name is 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea
PubChem CID46213655
Molecular FormulaC33H28ClN3O
Molecular Weight518.06 g/mol
Exact Mass517.19
IUPAC Name1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-8-4-6-29(22-31)12-10-27-17-19-35-20-18-27)23-30-7-3-5-28(21-30)11-9-26-13-15-32(34)16-14-26/h3-8,13-22,25H,23-24H2,1-2H3,(H,36,38)
InChIKeyOVMCDUWMLQPNBU-UHFFFAOYSA-N
XLogP6.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea?
The IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea (CID 46213655) is 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccncc2)c1)Cc1cccc(C#Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea?
The InChIKey is OVMCDUWMLQPNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-8-4-6-29(22-31)12-10-27-17-19-35-20-18-27)23-30-7-3-5-28(21-30)11-9-26-13-15-32(34)16-14-26/h3-8,13-22,25H,23-24H2,1-2H3,(H,36,38).
What are the key properties of 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea?
1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea has a molecular weight of 518.06 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-3-propan-2-yl-1-[[3-(2-pyridin-4-ylethynyl)phenyl]methyl]urea is sourced from PubChem (CID 46213655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).