1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea

C18H21N3O — CID 29136827

IUPAC1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea
SMILESCNC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C18H21N3O/c1-20-17(22)21-16-14-8-4-3-7-13(14)11-18(15(16)12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,20,21,22)
InChIKeyPEBNCZNMPFXRAB-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.36
Rot. Bonds1

About 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea

1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea (PubChem CID 29136827) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea.

Molecular Properties

Compound Name1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea
PubChem CID29136827
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea
SMILESCNC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C18H21N3O/c1-20-17(22)21-16-14-8-4-3-7-13(14)11-18(15(16)12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,20,21,22)
InChIKeyPEBNCZNMPFXRAB-UHFFFAOYSA-N
XLogP3.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea?
The IUPAC name of 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea (CID 29136827) is 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea.
What is the SMILES notation for 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea?
The canonical SMILES for 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea is CNC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21.
What is the InChIKey of 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea?
The InChIKey is PEBNCZNMPFXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20-17(22)21-16-14-8-4-3-7-13(14)11-18(15(16)12-19)9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea?
1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea has a molecular weight of 295.39 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanospiro[4H-naphthalene-3,1'-cyclohexane]-1-yl)-3-methylurea is sourced from PubChem (CID 29136827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).