N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine

C22H21N5O2 — CID 91112791

IUPACN-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(CN=O)c4)ccc3n2C)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-4-5-16(10-15(14)2)25-22-26-20-12-18(6-7-21(20)27(22)3)29-19-8-9-23-17(11-19)13-24-28/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyPXNQAOOSFVTUQW-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.39
Rot. Bonds6

About N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine

N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 91112791) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID91112791
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1ccc(Nc2nc3cc(Oc4ccnc(CN=O)c4)ccc3n2C)cc1C
InChIInChI=1S/C22H21N5O2/c1-14-4-5-16(10-15(14)2)25-22-26-20-12-18(6-7-21(20)27(22)3)29-19-8-9-23-17(11-19)13-24-28/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyPXNQAOOSFVTUQW-UHFFFAOYSA-N
XLogP5.39
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 91229348
1-[4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158851241
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 90819101
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
2-[4-[2-(4-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 22041271
CID 89129994
CID 89129994
1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 161256236
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 21037353
ethyl 2-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159027962
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
CID 21037312
4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161025794
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine (CID 91112791) is N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine is Cc1ccc(Nc2nc3cc(Oc4ccnc(CN=O)c4)ccc3n2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is PXNQAOOSFVTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-4-5-16(10-15(14)2)25-22-26-20-12-18(6-7-21(20)27(22)3)29-19-8-9-23-17(11-19)13-24-28/h4-12H,13H2,1-3H3,(H,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine?
N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 387.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 91112791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).