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

C19H20N4O2 — CID 16802949

IUPAC2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C19H20N4O2/c24-23(25)16-7-3-5-14(11-16)12-22-10-4-6-15(13-22)19-20-17-8-1-2-9-18(17)21-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,20,21)
InChIKeyMXYTVVVTEVUNRA-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.85
Rot. Bonds4

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

2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole (PubChem CID 16802949) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
PubChem CID16802949
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C19H20N4O2/c24-23(25)16-7-3-5-14(11-16)12-22-10-4-6-15(13-22)19-20-17-8-1-2-9-18(17)21-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,20,21)
InChIKeyMXYTVVVTEVUNRA-UHFFFAOYSA-N
XLogP3.85
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole (CID 16802949) is 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole is O=[N+]([O-])c1cccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)c1.
What is the InChIKey of 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole?
The InChIKey is MXYTVVVTEVUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c24-23(25)16-7-3-5-14(11-16)12-22-10-4-6-15(13-22)19-20-17-8-1-2-9-18(17)21-19/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,20,21).
What are the key properties of 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole?
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole has a molecular weight of 336.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 16802949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).