[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea

C18H19N5O4 — CID 118717876

IUPAC[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
SMILESCC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=O)cc3)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O4/c1-18(2)22(25)15-8-5-13(9-16(15)23(18)26)11-27-14-6-3-12(4-7-14)10-20-21-17(19)24/h3-10H,11H2,1-2H3,(H3,19,21,24)/b20-10+
InChIKeyYGXAGDNSCNSTNF-KEBDBYFISA-N
MW369.38 g/mol
LogP2.73
Rot. Bonds5

About [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea

[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea (PubChem CID 118717876) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
PubChem CID118717876
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
SMILESCC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=O)cc3)ccc2[N+]1=O
InChIInChI=1S/C18H19N5O4/c1-18(2)22(25)15-8-5-13(9-16(15)23(18)26)11-27-14-6-3-12(4-7-14)10-20-21-17(19)24/h3-10H,11H2,1-2H3,(H3,19,21,24)/b20-10+
InChIKeyYGXAGDNSCNSTNF-KEBDBYFISA-N
XLogP2.73
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea with MolForge

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Related Compounds

[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 900227
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859
[(E)-[4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110338795
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 6872564
[(E)-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]urea
CID 127244163
methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 6877972
[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532139

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea (CID 118717876) is [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea is CC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(N)=O)cc3)ccc2[N+]1=O.
What is the InChIKey of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is YGXAGDNSCNSTNF-KEBDBYFISA-N. The full InChI is InChI=1S/C18H19N5O4/c1-18(2)22(25)15-8-5-13(9-16(15)23(18)26)11-27-14-6-3-12(4-7-14)10-20-21-17(19)24/h3-10H,11H2,1-2H3,(H3,19,21,24)/b20-10+.
What are the key properties of [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?
[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 369.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 118717876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).