1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole

C22H26N4O3 — CID 133445424

IUPAC1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
SMILESCCOc1cc(N2CCC(n3c(CC)nc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O3/c1-3-22-23-18-7-5-6-8-19(18)25(22)16-11-13-24(14-12-16)17-9-10-20(26(27)28)21(15-17)29-4-2/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyZBQOHINJGHOWTB-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.75
Rot. Bonds6

About 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole

1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole (PubChem CID 133445424) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
PubChem CID133445424
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
SMILESCCOc1cc(N2CCC(n3c(CC)nc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O3/c1-3-22-23-18-7-5-6-8-19(18)25(22)16-11-13-24(14-12-16)17-9-10-20(26(27)28)21(15-17)29-4-2/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyZBQOHINJGHOWTB-UHFFFAOYSA-N
XLogP4.75
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]-2-ethylbenzimidazole
CID 133445355
1-(3-ethoxy-4-nitrophenyl)benzimidazole
CID 115885942
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
2-ethyl-1-[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidin-4-yl]benzimidazole
CID 127733592
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]quinoline
CID 133445520
7-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133445499
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
1-(3-ethoxy-4-nitrophenyl)-2-ethylimidazole
CID 55238459
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole?
The IUPAC name of 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole (CID 133445424) is 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole is CCOc1cc(N2CCC(n3c(CC)nc4ccccc43)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole?
The InChIKey is ZBQOHINJGHOWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-22-23-18-7-5-6-8-19(18)25(22)16-11-13-24(14-12-16)17-9-10-20(26(27)28)21(15-17)29-4-2/h5-10,15-16H,3-4,11-14H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole?
1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole has a molecular weight of 394.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole is sourced from PubChem (CID 133445424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).