N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide

C22H18BrN5O2 — CID 3669972

IUPACN-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C22H18BrN5O2/c1-30-20-10-9-16(23)12-15(20)13-25-27-21(29)14-28-19-8-3-2-6-17(19)26-22(28)18-7-4-5-11-24-18/h2-13H,14H2,1H3,(H,27,29)
InChIKeyMIPPDPJFLAPGII-UHFFFAOYSA-N
MW464.32 g/mol
LogP4.02
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (PubChem CID 3669972) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
PubChem CID3669972
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C22H18BrN5O2/c1-30-20-10-9-16(23)12-15(20)13-25-27-21(29)14-28-19-8-3-2-6-17(19)26-22(28)18-7-4-5-11-24-18/h2-13H,14H2,1H3,(H,27,29)
InChIKeyMIPPDPJFLAPGII-UHFFFAOYSA-N
XLogP4.02
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135613980
N-(benzylideneamino)-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 3673852
2-(benzotriazol-2-yl)-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 5454054
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 5411322
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 135717105
[2-[[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3731846
[2-[(E)-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41019568
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 127033876
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 667965
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029239
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135679495
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 136801937

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide (CID 3669972) is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is COc1ccc(Br)cc1C=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
The InChIKey is MIPPDPJFLAPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-30-20-10-9-16(23)12-15(20)13-25-27-21(29)14-28-19-8-3-2-6-17(19)26-22(28)18-7-4-5-11-24-18/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide?
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide has a molecular weight of 464.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 3669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).