2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole

C25H24N4O3 — CID 168555318

IUPAC2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
SMILESCOc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24N4O3/c1-32-24-9-5-2-6-19(24)17-12-14-28(15-13-17)22-11-10-18(16-23(22)29(30)31)25-26-20-7-3-4-8-21(20)27-25/h2-11,16-17H,12-15H2,1H3,(H,26,27)
InChIKeyZCMWIVLRHOKONA-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.53
Rot. Bonds5

About 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole

2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole (PubChem CID 168555318) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
PubChem CID168555318
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
SMILESCOc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24N4O3/c1-32-24-9-5-2-6-19(24)17-12-14-28(15-13-17)22-11-10-18(16-23(22)29(30)31)25-26-20-7-3-4-8-21(20)27-25/h2-11,16-17H,12-15H2,1H3,(H,26,27)
InChIKeyZCMWIVLRHOKONA-UHFFFAOYSA-N
XLogP5.53
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 6081278
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26029930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole (CID 168555318) is 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole is COc1ccccc1C1CCN(c2ccc(-c3nc4ccccc4[nH]3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole?
The InChIKey is ZCMWIVLRHOKONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-24-9-5-2-6-19(24)17-12-14-28(15-13-17)22-11-10-18(16-23(22)29(30)31)25-26-20-7-3-4-8-21(20)27-25/h2-11,16-17H,12-15H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole?
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole has a molecular weight of 428.49 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole is sourced from PubChem (CID 168555318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).