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

C19H24BrN3O — CID 47071686

IUPAC3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H24BrN3O/c1-22(2)12-13-23(15-17-8-10-18(20)11-9-17)19(24)21-14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,21,24)
InChIKeyBCMRYWQQPJDFIH-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.72
Rot. Bonds7

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

3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 47071686) has the molecular formula C19H24BrN3O and a molecular weight of 390.33 g/mol. Its IUPAC name is 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
PubChem CID47071686
Molecular FormulaC19H24BrN3O
Molecular Weight390.33 g/mol
Exact Mass389.11
IUPAC Name3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
SMILESCN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H24BrN3O/c1-22(2)12-13-23(15-17-8-10-18(20)11-9-17)19(24)21-14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,21,24)
InChIKeyBCMRYWQQPJDFIH-UHFFFAOYSA-N
XLogP3.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (CID 47071686) is 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
The InChIKey is BCMRYWQQPJDFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O/c1-22(2)12-13-23(15-17-8-10-18(20)11-9-17)19(24)21-14-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,21,24).
What are the key properties of 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?
3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 390.33 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 47071686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).