1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea

C20H26FN3O — CID 30886413

IUPAC1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(CCN(C)C)Cc2ccccc2)cc1F
InChIInChI=1S/C20H26FN3O/c1-16-9-10-18(13-19(16)21)14-22-20(25)24(12-11-23(2)3)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,25)
InChIKeyIKROJDLTEXCIGY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.41
Rot. Bonds7

About 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea

1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea (PubChem CID 30886413) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea
PubChem CID30886413
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(CCN(C)C)Cc2ccccc2)cc1F
InChIInChI=1S/C20H26FN3O/c1-16-9-10-18(13-19(16)21)14-22-20(25)24(12-11-23(2)3)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,25)
InChIKeyIKROJDLTEXCIGY-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)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-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea?
The IUPAC name of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea (CID 30886413) is 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea?
The canonical SMILES for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)N(CCN(C)C)Cc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea?
The InChIKey is IKROJDLTEXCIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-16-9-10-18(13-19(16)21)14-22-20(25)24(12-11-23(2)3)15-17-7-5-4-6-8-17/h4-10,13H,11-12,14-15H2,1-3H3,(H,22,25).
What are the key properties of 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea?
1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea has a molecular weight of 343.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]urea is sourced from PubChem (CID 30886413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).