1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea

C23H24BrN3O — CID 24768234

IUPAC1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea
SMILESCc1cccc(N(CCNC(=O)Nc2ccccc2Br)Cc2ccccc2)c1
InChIInChI=1S/C23H24BrN3O/c1-18-8-7-11-20(16-18)27(17-19-9-3-2-4-10-19)15-14-25-23(28)26-22-13-6-5-12-21(22)24/h2-13,16H,14-15,17H2,1H3,(H2,25,26,28)
InChIKeyGYEKVDBPXVZQTP-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.59
Rot. Bonds7

About 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea

1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea (PubChem CID 24768234) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea
PubChem CID24768234
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea
SMILESCc1cccc(N(CCNC(=O)Nc2ccccc2Br)Cc2ccccc2)c1
InChIInChI=1S/C23H24BrN3O/c1-18-8-7-11-20(16-18)27(17-19-9-3-2-4-10-19)15-14-25-23(28)26-22-13-6-5-12-21(22)24/h2-13,16H,14-15,17H2,1H3,(H2,25,26,28)
InChIKeyGYEKVDBPXVZQTP-UHFFFAOYSA-N
XLogP5.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea (CID 24768234) is 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea is Cc1cccc(N(CCNC(=O)Nc2ccccc2Br)Cc2ccccc2)c1.
What is the InChIKey of 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea?
The InChIKey is GYEKVDBPXVZQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-18-8-7-11-20(16-18)27(17-19-9-3-2-4-10-19)15-14-25-23(28)26-22-13-6-5-12-21(22)24/h2-13,16H,14-15,17H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea?
1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea has a molecular weight of 438.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-benzyl-3-methylanilino)ethyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 24768234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).