N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine

C17H17N5O4 — CID 110514854

IUPACN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H17N5O4/c1-3-26-15-9-11(8-14(22(23)24)16(15)25-2)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,3H2,1-2H3,(H2,19,20,21)/b18-10-
InChIKeyQAWKQOGCXGECGS-ZDLGFXPLSA-N
MW355.35 g/mol
LogP3.32
Rot. Bonds7

About N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 110514854) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID110514854
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C17H17N5O4/c1-3-26-15-9-11(8-14(22(23)24)16(15)25-2)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,3H2,1-2H3,(H2,19,20,21)/b18-10-
InChIKeyQAWKQOGCXGECGS-ZDLGFXPLSA-N
XLogP3.32
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787628
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 110514854) is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine is CCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is QAWKQOGCXGECGS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-3-26-15-9-11(8-14(22(23)24)16(15)25-2)10-18-21-17-19-12-6-4-5-7-13(12)20-17/h4-10H,3H2,1-2H3,(H2,19,20,21)/b18-10-.
What are the key properties of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 355.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110514854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).