1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea

C14H19N5O3 — CID 10662350

IUPAC1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea
SMILESCCCCCCNC(=O)N/N=C/c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C14H19N5O3/c1-2-3-4-5-8-15-14(20)17-16-10-11-6-7-13-12(9-11)18-22-19(13)21/h6-7,9-10H,2-5,8H2,1H3,(H2,15,17,20)/b16-10+
InChIKeyVTEIIRJGJUZZMD-MHWRWJLKSA-N
MW305.34 g/mol
LogP1.67
Rot. Bonds7

About 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea

1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea (PubChem CID 10662350) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea
PubChem CID10662350
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea
SMILESCCCCCCNC(=O)N/N=C/c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C14H19N5O3/c1-2-3-4-5-8-15-14(20)17-16-10-11-6-7-13-12(9-11)18-22-19(13)21/h6-7,9-10H,2-5,8H2,1H3,(H2,15,17,20)/b16-10+
InChIKeyVTEIIRJGJUZZMD-MHWRWJLKSA-N
XLogP1.67
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]benzamide
CID 44582697
3-amino-N-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylideneamino]benzamide
CID 137314849
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
N-[(4-ethylphenyl)methylideneamino]heptanamide
CID 4107938
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
N-[(E)-(3-chlorophenyl)methylideneamino]octadecanamide
CID 45054960
N-[(3-chlorophenyl)methylideneamino]hexadecanamide
CID 75087758
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea?
The IUPAC name of 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea (CID 10662350) is 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea.
What is the SMILES notation for 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea?
The canonical SMILES for 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea is CCCCCCNC(=O)N/N=C/c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea?
The InChIKey is VTEIIRJGJUZZMD-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-2-3-4-5-8-15-14(20)17-16-10-11-6-7-13-12(9-11)18-22-19(13)21/h6-7,9-10H,2-5,8H2,1H3,(H2,15,17,20)/b16-10+.
What are the key properties of 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea?
1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea has a molecular weight of 305.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[(E)-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methylideneamino]urea is sourced from PubChem (CID 10662350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).