1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea

C22H24ClN3O — CID 23913689

IUPAC1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccccc3)C(=O)N(C)C)cc2c1
InChIInChI=1S/C22H24ClN3O/c1-15-10-16(2)20-18(11-15)12-19(21(23)24-20)14-26(22(27)25(3)4)13-17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3
InChIKeyZFELOXGZAOQEHE-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.19
Rot. Bonds4

About 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea

1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea (PubChem CID 23913689) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea.

Molecular Properties

Compound Name1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
PubChem CID23913689
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccccc3)C(=O)N(C)C)cc2c1
InChIInChI=1S/C22H24ClN3O/c1-15-10-16(2)20-18(11-15)12-19(21(23)24-20)14-26(22(27)25(3)4)13-17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3
InChIKeyZFELOXGZAOQEHE-UHFFFAOYSA-N
XLogP5.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea?
The IUPAC name of 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea (CID 23913689) is 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea.
What is the SMILES notation for 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea?
The canonical SMILES for 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea is Cc1cc(C)c2nc(Cl)c(CN(Cc3ccccc3)C(=O)N(C)C)cc2c1.
What is the InChIKey of 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea?
The InChIKey is ZFELOXGZAOQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-15-10-16(2)20-18(11-15)12-19(21(23)24-20)14-26(22(27)25(3)4)13-17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3.
What are the key properties of 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea?
1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea has a molecular weight of 381.91 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea is sourced from PubChem (CID 23913689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).