[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea

C13H23N3O3 — CID 6140667

IUPAC[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
SMILESCCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O
InChIInChI=1S/C13H23N3O3/c1-3-4-5-6-7-10-8-11(19-12(10)17)9(2)15-16-13(14)18/h10-11H,3-8H2,1-2H3,(H3,14,16,18)/b15-9-
InChIKeyBZWDETNHJPQLHP-DHDCSXOGSA-N
MW269.34 g/mol
LogP1.93
Rot. Bonds7

About [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea

[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea (PubChem CID 6140667) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
PubChem CID6140667
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea
SMILESCCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O
InChIInChI=1S/C13H23N3O3/c1-3-4-5-6-7-10-8-11(19-12(10)17)9(2)15-16-13(14)18/h10-11H,3-8H2,1-2H3,(H3,14,16,18)/b15-9-
InChIKeyBZWDETNHJPQLHP-DHDCSXOGSA-N
XLogP1.93
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
CID 7336108
[(Z)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 7303677
[(Z)-1-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 6542954
5-methyl-3-nonyloxolan-2-one
CID 143081065
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
[(Z)-1-[(2R,4R)-5-oxo-4-phenyloxolan-2-yl]ethylideneamino]urea
CID 5405573
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
5-oxo-4-propyloxolane-2-carboxylic acid
CID 67541536
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
[(E)-[(2R)-2-hexylcyclopentylidene]amino]urea
CID 7412207
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The IUPAC name of [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea (CID 6140667) is [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The canonical SMILES for [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea is CCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O.
What is the InChIKey of [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea?
The InChIKey is BZWDETNHJPQLHP-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-4-5-6-7-10-8-11(19-12(10)17)9(2)15-16-13(14)18/h10-11H,3-8H2,1-2H3,(H3,14,16,18)/b15-9-.
What are the key properties of [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea?
[(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea has a molecular weight of 269.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-hexyl-5-oxooxolan-2-yl)ethylideneamino]urea is sourced from PubChem (CID 6140667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).