[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone

C19H18N4O3 — CID 42932421

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H18N4O3/c24-19(13-5-3-7-15(11-13)23(25)26)22-10-4-6-14(12-22)18-20-16-8-1-2-9-17(16)21-18/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,20,21)
InChIKeyUWOQZSDTKKKCPI-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.49
Rot. Bonds3

About [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 42932421) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID42932421
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H18N4O3/c24-19(13-5-3-7-15(11-13)23(25)26)22-10-4-6-14(12-22)18-20-16-8-1-2-9-17(16)21-18/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,20,21)
InChIKeyUWOQZSDTKKKCPI-UHFFFAOYSA-N
XLogP3.49
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.49
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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Related Compounds

[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
[3-[4-(aminomethyl)phenyl]phenyl]-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 155967933
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
CID 55497895
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 110404095
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 42932458
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 55483800

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone (CID 42932421) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is UWOQZSDTKKKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-19(13-5-3-7-15(11-13)23(25)26)22-10-4-6-14(12-22)18-20-16-8-1-2-9-17(16)21-18/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,20,21).
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 350.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42932421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).