1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea

C25H24ClN3O2 — CID 1457596

IUPAC1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C25H24ClN3O2/c1-16-11-18(3)23-19(12-16)13-20(24(26)28-23)14-29(15-21-8-6-10-31-21)25(30)27-22-9-5-4-7-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)
InChIKeyIHJODQRYDASRJH-UHFFFAOYSA-N
MW433.94 g/mol
LogP6.64
Rot. Bonds5

About 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea (PubChem CID 1457596) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
PubChem CID1457596
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C25H24ClN3O2/c1-16-11-18(3)23-19(12-16)13-20(24(26)28-23)14-29(15-21-8-6-10-31-21)25(30)27-22-9-5-4-7-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)
InChIKeyIHJODQRYDASRJH-UHFFFAOYSA-N
XLogP6.64
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea (CID 1457596) is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea is Cc1cc(C)c2nc(Cl)c(CN(Cc3ccco3)C(=O)Nc3ccccc3C)cc2c1.
What is the InChIKey of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?
The InChIKey is IHJODQRYDASRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-16-11-18(3)23-19(12-16)13-20(24(26)28-23)14-29(15-21-8-6-10-31-21)25(30)27-22-9-5-4-7-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30).
What are the key properties of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea has a molecular weight of 433.94 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 1457596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).