(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

C20H19N5O2 — CID 87460772

IUPAC(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCOC(c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1)c1ccnn1C
InChIInChI=1S/C20H19N5O2/c1-24-19(8-9-22-24)20(27-2)15-4-3-5-16(11-15)25-13-21-17-10-14(12-23-26)6-7-18(17)25/h3-13,20,26H,1-2H3/b23-12+
InChIKeyJXKDLKDFKZYIOI-FSJBWODESA-N
MW361.41 g/mol
LogP3.30
Rot. Bonds5

About (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine

(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (PubChem CID 87460772) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
PubChem CID87460772
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCOC(c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1)c1ccnn1C
InChIInChI=1S/C20H19N5O2/c1-24-19(8-9-22-24)20(27-2)15-4-3-5-16(11-15)25-13-21-17-10-14(12-23-26)6-7-18(17)25/h3-13,20,26H,1-2H3/b23-12+
InChIKeyJXKDLKDFKZYIOI-FSJBWODESA-N
XLogP3.30
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87417712
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
CID 67484191
N-[[1-[3-(pyrimidin-4-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87417710
N-[[1-[3-(2-ethylphenyl)phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
CID 87288205
N-methoxy-1-[1-[3-(2-methylphenyl)phenyl]benzimidazol-5-yl]methanimine
CID 87288116
N-methoxy-1-[1-[3-(1,3-thiazol-2-ylmethoxymethyl)phenyl]benzimidazol-5-yl]methanimine
CID 73174852
1-[1-(3-imidazol-1-ylphenyl)benzimidazol-5-yl]ethanol
CID 11415465
1-[1-(3-phenylphenyl)benzimidazol-5-yl]ethanamine
CID 16660556
1-[1-(3-bromophenyl)benzimidazol-5-yl]-1-deuterioethanol
CID 58349877
3-[5-(furan-3-yl)benzimidazol-1-yl]phenol
CID 70101805
5-(methoxymethyl)-1-(3-pyrazol-1-ylphenyl)benzimidazole
CID 11220437
1-(3-imidazol-1-ylphenyl)-5-(1-propan-2-yloxyethyl)benzimidazole
CID 11484788

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (CID 87460772) is (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is COC(c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1)c1ccnn1C.
What is the InChIKey of (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The InChIKey is JXKDLKDFKZYIOI-FSJBWODESA-N. The full InChI is InChI=1S/C20H19N5O2/c1-24-19(8-9-22-24)20(27-2)15-4-3-5-16(11-15)25-13-21-17-10-14(12-23-26)6-7-18(17)25/h3-13,20,26H,1-2H3/b23-12+.
What are the key properties of (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine has a molecular weight of 361.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87460772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).