3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea

C24H27Cl2N3O — CID 3564089

IUPAC3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESCC1(C)C2CC=C(CN(CCc3ccccn3)C(=O)Nc3cccc(Cl)c3Cl)C1C2
InChIInChI=1S/C24H27Cl2N3O/c1-24(2)17-10-9-16(19(24)14-17)15-29(13-11-18-6-3-4-12-27-18)23(30)28-21-8-5-7-20(25)22(21)26/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,28,30)
InChIKeyVZHOBUAYFSYOPY-UHFFFAOYSA-N
MW444.41 g/mol
LogP6.46
Rot. Bonds6

About 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea

3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 3564089) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID3564089
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESCC1(C)C2CC=C(CN(CCc3ccccn3)C(=O)Nc3cccc(Cl)c3Cl)C1C2
InChIInChI=1S/C24H27Cl2N3O/c1-24(2)17-10-9-16(19(24)14-17)15-29(13-11-18-6-3-4-12-27-18)23(30)28-21-8-5-7-20(25)22(21)26/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,28,30)
InChIKeyVZHOBUAYFSYOPY-UHFFFAOYSA-N
XLogP6.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea (CID 3564089) is 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea is CC1(C)C2CC=C(CN(CCc3ccccn3)C(=O)Nc3cccc(Cl)c3Cl)C1C2.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is VZHOBUAYFSYOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c1-24(2)17-10-9-16(19(24)14-17)15-29(13-11-18-6-3-4-12-27-18)23(30)28-21-8-5-7-20(25)22(21)26/h3-9,12,17,19H,10-11,13-15H2,1-2H3,(H,28,30).
What are the key properties of 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 444.41 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 3564089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).