N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine

C22H18BrIN4O2 — CID 126056124

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrIN4O2/c1-29-20-11-15(12-25-28-22-26-18-4-2-3-5-19(18)27-22)10-17(24)21(20)30-13-14-6-8-16(23)9-7-14/h2-12H,13H2,1H3,(H2,26,27,28)/b25-12-
InChIKeyZQXMEKBJRUHIGP-ROTLSHHCSA-N
MW577.22 g/mol
LogP5.96
Rot. Bonds7

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 126056124) has the molecular formula C22H18BrIN4O2 and a molecular weight of 577.22 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
PubChem CID126056124
Molecular FormulaC22H18BrIN4O2
Molecular Weight577.22 g/mol
Exact Mass575.97
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H18BrIN4O2/c1-29-20-11-15(12-25-28-22-26-18-4-2-3-5-19(18)27-22)10-17(24)21(20)30-13-14-6-8-16(23)9-7-14/h2-12H,13H2,1H3,(H2,26,27,28)/b25-12-
InChIKeyZQXMEKBJRUHIGP-ROTLSHHCSA-N
XLogP5.96
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.22
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126262498
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
3-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 6004069
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 126375652

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine (CID 126056124) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3[nH]2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is ZQXMEKBJRUHIGP-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H18BrIN4O2/c1-29-20-11-15(12-25-28-22-26-18-4-2-3-5-19(18)27-22)10-17(24)21(20)30-13-14-6-8-16(23)9-7-14/h2-12H,13H2,1H3,(H2,26,27,28)/b25-12-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 577.22 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 126056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).