N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C17H17N5O3 — CID 110514878

IUPACN-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-9-25-16-8-7-12(10-15(16)22(23)24)11-18-21-17-19-13-5-3-4-6-14(13)20-17/h3-8,10-11H,2,9H2,1H3,(H2,19,20,21)/b18-11-
InChIKeyLUMQZWULOPMBEN-WQRHYEAKSA-N
MW339.36 g/mol
LogP3.71
Rot. Bonds7

About N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 110514878) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID110514878
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O3/c1-2-9-25-16-8-7-12(10-15(16)22(23)24)11-18-21-17-19-13-5-3-4-6-14(13)20-17/h3-8,10-11H,2,9H2,1H3,(H2,19,20,21)/b18-11-
InChIKeyLUMQZWULOPMBEN-WQRHYEAKSA-N
XLogP3.71
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.71
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-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789092
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514872
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
4-ethyl-2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787660

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 110514878) is N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is CCCOc1ccc(/C=N\Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is LUMQZWULOPMBEN-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-9-25-16-8-7-12(10-15(16)22(23)24)11-18-21-17-19-13-5-3-4-6-14(13)20-17/h3-8,10-11H,2,9H2,1H3,(H2,19,20,21)/b18-11-.
What are the key properties of N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 339.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110514878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).