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

C21H18N4O2 — CID 87417712

IUPAC(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCOC(c1cccnc1)c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1
InChIInChI=1S/C21H18N4O2/c1-27-21(17-5-3-9-22-13-17)16-4-2-6-18(11-16)25-14-23-19-10-15(12-24-26)7-8-20(19)25/h2-14,21,26H,1H3/b24-12+
InChIKeyWPVVSSACPCSROB-WYMPLXKRSA-N
MW358.40 g/mol
LogP3.96
Rot. Bonds5

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

(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (PubChem CID 87417712) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
PubChem CID87417712
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine
SMILESCOC(c1cccnc1)c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1
InChIInChI=1S/C21H18N4O2/c1-27-21(17-5-3-9-22-13-17)16-4-2-6-18(11-16)25-14-23-19-10-15(12-24-26)7-8-20(19)25/h2-14,21,26H,1H3/b24-12+
InChIKeyWPVVSSACPCSROB-WYMPLXKRSA-N
XLogP3.96
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine (CID 87417712) is (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is COC(c1cccnc1)c1cccc(-n2cnc3cc(/C=N/O)ccc32)c1.
What is the InChIKey of (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
The InChIKey is WPVVSSACPCSROB-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-27-21(17-5-3-9-22-13-17)16-4-2-6-18(11-16)25-14-23-19-10-15(12-24-26)7-8-20(19)25/h2-14,21,26H,1H3/b24-12+.
What are the key properties of (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine has a molecular weight of 358.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[3-[methoxy(pyridin-3-yl)methyl]phenyl]benzimidazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 87417712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).