1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea

C15H17Cl2N3O — CID 107653440

IUPAC1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#CC(NC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H17Cl2N3O/c16-11-6-12(17)8-13(7-11)19-15(21)20-14(9-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5H2,(H2,19,20,21)
InChIKeyCAHNGNWKIBLVIO-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.59
Rot. Bonds3

About 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea

1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 107653440) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea
PubChem CID107653440
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea
SMILESN#CC(NC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H17Cl2N3O/c16-11-6-12(17)8-13(7-11)19-15(21)20-14(9-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5H2,(H2,19,20,21)
InChIKeyCAHNGNWKIBLVIO-UHFFFAOYSA-N
XLogP4.59
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea (CID 107653440) is 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea is N#CC(NC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCCCC1.
What is the InChIKey of 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is CAHNGNWKIBLVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c16-11-6-12(17)8-13(7-11)19-15(21)20-14(9-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5H2,(H2,19,20,21).
What are the key properties of 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea?
1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 326.23 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 107653440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).