1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea

C21H20BrN3O — CID 20897558

IUPAC1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea
SMILESCCC1(C)Cc2ccccc2C(NC(=O)Nc2ccc(Br)cc2)=C1C#N
InChIInChI=1S/C21H20BrN3O/c1-3-21(2)12-14-6-4-5-7-17(14)19(18(21)13-23)25-20(26)24-16-10-8-15(22)9-11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26)
InChIKeyVDBLLUUYPVLLMG-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.48
Rot. Bonds3

About 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea

1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea (PubChem CID 20897558) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea
PubChem CID20897558
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea
SMILESCCC1(C)Cc2ccccc2C(NC(=O)Nc2ccc(Br)cc2)=C1C#N
InChIInChI=1S/C21H20BrN3O/c1-3-21(2)12-14-6-4-5-7-17(14)19(18(21)13-23)25-20(26)24-16-10-8-15(22)9-11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26)
InChIKeyVDBLLUUYPVLLMG-UHFFFAOYSA-N
XLogP5.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea (CID 20897558) is 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea is CCC1(C)Cc2ccccc2C(NC(=O)Nc2ccc(Br)cc2)=C1C#N.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea?
The InChIKey is VDBLLUUYPVLLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-3-21(2)12-14-6-4-5-7-17(14)19(18(21)13-23)25-20(26)24-16-10-8-15(22)9-11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea?
1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea has a molecular weight of 410.32 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl)urea is sourced from PubChem (CID 20897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).