1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea

C21H20ClN3O — CID 26823647

IUPAC1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea
SMILESCC[C@]1(C)Cc2ccccc2C(NC(=O)Nc2cccc(Cl)c2)=C1C#N
InChIInChI=1S/C21H20ClN3O/c1-3-21(2)12-14-7-4-5-10-17(14)19(18(21)13-23)25-20(26)24-16-9-6-8-15(22)11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyLREQTIYFCYSADT-OAQYLSRUSA-N
MW365.86 g/mol
LogP5.37
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea

1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea (PubChem CID 26823647) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea
PubChem CID26823647
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea
SMILESCC[C@]1(C)Cc2ccccc2C(NC(=O)Nc2cccc(Cl)c2)=C1C#N
InChIInChI=1S/C21H20ClN3O/c1-3-21(2)12-14-7-4-5-10-17(14)19(18(21)13-23)25-20(26)24-16-9-6-8-15(22)11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m1/s1
InChIKeyLREQTIYFCYSADT-OAQYLSRUSA-N
XLogP5.37
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea (CID 26823647) is 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea is CC[C@]1(C)Cc2ccccc2C(NC(=O)Nc2cccc(Cl)c2)=C1C#N.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea?
The InChIKey is LREQTIYFCYSADT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-3-21(2)12-14-7-4-5-10-17(14)19(18(21)13-23)25-20(26)24-16-9-6-8-15(22)11-16/h4-11H,3,12H2,1-2H3,(H2,24,25,26)/t21-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea?
1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea has a molecular weight of 365.86 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(3R)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]urea is sourced from PubChem (CID 26823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).