N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C18H19BrN4O2 — CID 110514861

IUPACN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCC
InChIInChI=1S/C18H19BrN4O2/c1-3-24-16-10-12(9-13(19)17(16)25-4-2)11-20-23-18-21-14-7-5-6-8-15(14)22-18/h5-11H,3-4H2,1-2H3,(H2,21,22,23)/b20-11-
InChIKeyRJZOIDJKEOMVAW-JAIQZWGSSA-N
MW403.28 g/mol
LogP4.57
Rot. Bonds7

About N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 110514861) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID110514861
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC NameN-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCC
InChIInChI=1S/C18H19BrN4O2/c1-3-24-16-10-12(9-13(19)17(16)25-4-2)11-20-23-18-21-14-7-5-6-8-15(14)22-18/h5-11H,3-4H2,1-2H3,(H2,21,22,23)/b20-11-
InChIKeyRJZOIDJKEOMVAW-JAIQZWGSSA-N
XLogP4.57
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514872
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 126056124
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 168572612
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110512019

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 110514861) is N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is CCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(Br)c1OCC.
What is the InChIKey of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is RJZOIDJKEOMVAW-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-3-24-16-10-12(9-13(19)17(16)25-4-2)11-20-23-18-21-14-7-5-6-8-15(14)22-18/h5-11H,3-4H2,1-2H3,(H2,21,22,23)/b20-11-.
What are the key properties of N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 403.28 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 110514861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).