N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride

C21H18ClN5O3 — CID 163325616

IUPACN-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C21H17N5O3.ClH/c27-26(28)17-10-8-15(9-11-17)14-29-18-5-3-4-16(12-18)13-22-25-21-23-19-6-1-2-7-20(19)24-21;/h1-13H,14H2,(H2,23,24,25);1H/b22-13+;
InChIKeyGDXQSRDYIKVOSX-PNAHYYPNSA-N
MW423.86 g/mol
LogP4.92
Rot. Bonds7

About N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride

N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 163325616) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
PubChem CID163325616
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C21H17N5O3.ClH/c27-26(28)17-10-8-15(9-11-17)14-29-18-5-3-4-16(12-18)13-22-25-21-23-19-6-1-2-7-20(19)24-21;/h1-13H,14H2,(H2,23,24,25);1H/b22-13+;
InChIKeyGDXQSRDYIKVOSX-PNAHYYPNSA-N
XLogP4.92
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.92
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)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
N-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 2851090
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
N-[(3-phenoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 4151139
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511861
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
[3-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 94844790
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397217
2-nitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 6132295

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride?
The IUPAC name of N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride (CID 163325616) is N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride.
What is the SMILES notation for N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride?
The canonical SMILES for N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc(COc2cccc(/C=N/Nc3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride?
The InChIKey is GDXQSRDYIKVOSX-PNAHYYPNSA-N. The full InChI is InChI=1S/C21H17N5O3.ClH/c27-26(28)17-10-8-15(9-11-17)14-29-18-5-3-4-16(12-18)13-22-25-21-23-19-6-1-2-7-20(19)24-21;/h1-13H,14H2,(H2,23,24,25);1H/b22-13+;.
What are the key properties of N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride?
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 423.86 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 163325616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).