[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea

C14H23N3O — CID 7029528

IUPAC[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea
SMILESC/C=C/C(NNC(N)=O)=C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H23N3O/c1-5-7-11(16-17-13(15)18)12-10(2)8-6-9-14(12,3)4/h5,7-8,16H,6,9H2,1-4H3,(H3,15,17,18)/b7-5+,12-11?
InChIKeyAANRLPBVJUCDIH-WUGHOGASSA-N
MW249.36 g/mol
LogP2.76
Rot. Bonds3

About [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea

[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea (PubChem CID 7029528) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea.

Molecular Properties

Compound Name[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea
PubChem CID7029528
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea
SMILESC/C=C/C(NNC(N)=O)=C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H23N3O/c1-5-7-11(16-17-13(15)18)12-10(2)8-6-9-14(12,3)4/h5,7-8,16H,6,9H2,1-4H3,(H3,15,17,18)/b7-5+,12-11?
InChIKeyAANRLPBVJUCDIH-WUGHOGASSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea?
The IUPAC name of [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea (CID 7029528) is [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea.
What is the SMILES notation for [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea?
The canonical SMILES for [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea is C/C=C/C(NNC(N)=O)=C1C(C)=CCCC1(C)C.
What is the InChIKey of [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea?
The InChIKey is AANRLPBVJUCDIH-WUGHOGASSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-7-11(16-17-13(15)18)12-10(2)8-6-9-14(12,3)4/h5,7-8,16H,6,9H2,1-4H3,(H3,15,17,18)/b7-5+,12-11?.
What are the key properties of [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea?
[[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea has a molecular weight of 249.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-enyl]amino]urea is sourced from PubChem (CID 7029528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).