N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine

C21H17N5O3 — CID 21370288

IUPACN-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17N5O3/c27-26(28)17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-22-25-21-23-18-6-2-3-7-19(18)24-21/h1-13H,14H2,(H2,23,24,25)/b22-13+
InChIKeyVWMLNSRESOGJGC-LPYMAVHISA-N
MW387.40 g/mol
LogP4.50
Rot. Bonds7

About N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine

N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 21370288) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
PubChem CID21370288
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17N5O3/c27-26(28)17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-22-25-21-23-18-6-2-3-7-19(18)24-21/h1-13H,14H2,(H2,23,24,25)/b22-13+
InChIKeyVWMLNSRESOGJGC-LPYMAVHISA-N
XLogP4.50
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370286
(NE)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898170
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 7460190
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine (CID 21370288) is N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is VWMLNSRESOGJGC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N5O3/c27-26(28)17-11-9-15(10-12-17)14-29-20-8-4-1-5-16(20)13-22-25-21-23-18-6-2-3-7-19(18)24-21/h1-13H,14H2,(H2,23,24,25)/b22-13+.
What are the key properties of N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine?
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 387.40 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 21370288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).