N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide

C26H28BrN6O2+ — CID 22040515

IUPACN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(NC(=O)[N+]4(C)CCCCC4)c3)ccc21
InChIInChI=1S/C26H27BrN6O2/c1-32-23-11-10-20(16-22(23)30-25(32)29-19-8-6-18(27)7-9-19)35-21-12-13-28-24(17-21)31-26(34)33(2)14-4-3-5-15-33/h6-13,16-17H,3-5,14-15H2,1-2H3,(H-,28,29,30,31,34)/p+1
InChIKeyOMALAQDYGKEZLM-UHFFFAOYSA-O
MW536.45 g/mol
LogP6.43
Rot. Bonds5

About N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide

N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide (PubChem CID 22040515) has the molecular formula C26H28BrN6O2+ and a molecular weight of 536.45 g/mol. Its IUPAC name is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide
PubChem CID22040515
Molecular FormulaC26H28BrN6O2+
Molecular Weight536.45 g/mol
Exact Mass535.15
IUPAC NameN-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(NC(=O)[N+]4(C)CCCCC4)c3)ccc21
InChIInChI=1S/C26H27BrN6O2/c1-32-23-11-10-20(16-22(23)30-25(32)29-19-8-6-18(27)7-9-19)35-21-12-13-28-24(17-21)31-26(34)33(2)14-4-3-5-15-33/h6-13,16-17H,3-5,14-15H2,1-2H3,(H-,28,29,30,31,34)/p+1
InChIKeyOMALAQDYGKEZLM-UHFFFAOYSA-O
XLogP6.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790226
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(dimethylamino)acetamide
CID 59789972
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
CID 21037312
N-[(2R)-2-aminopropyl]-4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037084
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 59790124
(3-aminopyrrolidin-1-yl)-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methanone
CID 22040639
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
CID 21037353
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790061
4-[2-(4-bromoanilino)-3-methylbenzimidazol-5-yl]oxypyridine-2-carboxylic acid
CID 167038422
N-(4-bromophenyl)-1-methyl-5-[[2-[(3-piperidin-1-ylpropylamino)methyl]-4-pyridinyl]oxy]benzimidazol-2-amine
CID 21037340
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790196
methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate
CID 22040538

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide?
The IUPAC name of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide (CID 22040515) is N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide.
What is the SMILES notation for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide?
The canonical SMILES for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide is Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(NC(=O)[N+]4(C)CCCCC4)c3)ccc21.
What is the InChIKey of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide?
The InChIKey is OMALAQDYGKEZLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27BrN6O2/c1-32-23-11-10-20(16-22(23)30-25(32)29-19-8-6-18(27)7-9-19)35-21-12-13-28-24(17-21)31-26(34)33(2)14-4-3-5-15-33/h6-13,16-17H,3-5,14-15H2,1-2H3,(H-,28,29,30,31,34)/p+1.
What are the key properties of N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide?
N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide has a molecular weight of 536.45 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidin-1-ium-1-carboxamide is sourced from PubChem (CID 22040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).