[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea

C14H22N4O — CID 5384338

IUPAC[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea
SMILESC=C(C)[C@@H]1CC[C@](C)(CCC#N)/C(=N/NC(N)=O)C1
InChIInChI=1S/C14H22N4O/c1-10(2)11-5-7-14(3,6-4-8-15)12(9-11)17-18-13(16)19/h11H,1,4-7,9H2,2-3H3,(H3,16,18,19)/b17-12+/t11-,14+/m1/s1
InChIKeyXHDIZDVUWUGTHL-CXEXGGEESA-N
MW262.36 g/mol
LogP2.70
Rot. Bonds4

About [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea

[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea (PubChem CID 5384338) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea
PubChem CID5384338
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea
SMILESC=C(C)[C@@H]1CC[C@](C)(CCC#N)/C(=N/NC(N)=O)C1
InChIInChI=1S/C14H22N4O/c1-10(2)11-5-7-14(3,6-4-8-15)12(9-11)17-18-13(16)19/h11H,1,4-7,9H2,2-3H3,(H3,16,18,19)/b17-12+/t11-,14+/m1/s1
InChIKeyXHDIZDVUWUGTHL-CXEXGGEESA-N
XLogP2.70
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea with MolForge

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Related Compounds

cis-(2S,5S)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11195724
4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
CID 10355401
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
CID 7241891
[(Z)-(2,2-dimethyl-1-oxaspiro[4.5]decan-4-ylidene)amino]urea
CID 121000903
N-[4-(2-cyanoethyl)-2,4-dimethyl-3-oxocyclohexen-1-yl]acetamide
CID 12592372
[(E)-(3,3,5-trimethylcyclohexylidene)amino]urea
CID 6181691
3-[(1S)-4-amino-1-methyl-2-oxocyclohex-3-en-1-yl]propanenitrile
CID 92539412
[(Z)-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)amino]urea
CID 6284943
[[(5S)-3,3,5-trimethylcyclohexylidene]amino]urea
CID 6934624
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea?
The IUPAC name of [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea (CID 5384338) is [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea.
What is the SMILES notation for [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea?
The canonical SMILES for [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea is C=C(C)[C@@H]1CC[C@](C)(CCC#N)/C(=N/NC(N)=O)C1.
What is the InChIKey of [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea?
The InChIKey is XHDIZDVUWUGTHL-CXEXGGEESA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)11-5-7-14(3,6-4-8-15)12(9-11)17-18-13(16)19/h11H,1,4-7,9H2,2-3H3,(H3,16,18,19)/b17-12+/t11-,14+/m1/s1.
What are the key properties of [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea?
[(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea has a molecular weight of 262.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2R,5R)-2-(2-cyanoethyl)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]amino]urea is sourced from PubChem (CID 5384338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).