[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea

C14H23N3O — CID 90482012

IUPAC[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea
SMILESCC(C)=C1C2CCCC1(C)CC/C2=N\NC(N)=O
InChIInChI=1S/C14H23N3O/c1-9(2)12-10-5-4-7-14(12,3)8-6-11(10)16-17-13(15)18/h10H,4-8H2,1-3H3,(H3,15,17,18)/b16-11+
InChIKeyQLKTZKLGLHYCTD-LFIBNONCSA-N
MW249.36 g/mol
LogP2.95
Rot. Bonds1

About [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea

[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea (PubChem CID 90482012) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea
PubChem CID90482012
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea
SMILESCC(C)=C1C2CCCC1(C)CC/C2=N\NC(N)=O
InChIInChI=1S/C14H23N3O/c1-9(2)12-10-5-4-7-14(12,3)8-6-11(10)16-17-13(15)18/h10H,4-8H2,1-3H3,(H3,15,17,18)/b16-11+
InChIKeyQLKTZKLGLHYCTD-LFIBNONCSA-N
XLogP2.95
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea?
The IUPAC name of [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea (CID 90482012) is [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea.
What is the SMILES notation for [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea?
The canonical SMILES for [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea is CC(C)=C1C2CCCC1(C)CC/C2=N\NC(N)=O.
What is the InChIKey of [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea?
The InChIKey is QLKTZKLGLHYCTD-LFIBNONCSA-N. The full InChI is InChI=1S/C14H23N3O/c1-9(2)12-10-5-4-7-14(12,3)8-6-11(10)16-17-13(15)18/h10H,4-8H2,1-3H3,(H3,15,17,18)/b16-11+.
What are the key properties of [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea?
[(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea has a molecular weight of 249.36 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methyl-9-propan-2-ylidene-2-bicyclo[3.3.1]nonanylidene)amino]urea is sourced from PubChem (CID 90482012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).