[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone

C17H22N4O4 — CID 70848897

IUPAC[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone
SMILESCC(C)(O)CC1CCN(C(=O)c2nc3c([N+](=O)[O-])cccc3[nH]2)CC1
InChIInChI=1S/C17H22N4O4/c1-17(2,23)10-11-6-8-20(9-7-11)16(22)15-18-12-4-3-5-13(21(24)25)14(12)19-15/h3-5,11,23H,6-10H2,1-2H3,(H,18,19)
InChIKeyGAZHIXKZUWGNOV-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.48
Rot. Bonds4

About [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone

[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone (PubChem CID 70848897) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone
PubChem CID70848897
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone
SMILESCC(C)(O)CC1CCN(C(=O)c2nc3c([N+](=O)[O-])cccc3[nH]2)CC1
InChIInChI=1S/C17H22N4O4/c1-17(2,23)10-11-6-8-20(9-7-11)16(22)15-18-12-4-3-5-13(21(24)25)14(12)19-15/h3-5,11,23H,6-10H2,1-2H3,(H,18,19)
InChIKeyGAZHIXKZUWGNOV-UHFFFAOYSA-N
XLogP2.48
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909812
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 159318519
[6-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909908
1H-benzimidazol-2-yl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 86694195
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
(5-amino-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 59529905
(3,5-dimethyl-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 25210768
(5,6-difluoro-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 70848386
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone (CID 70848897) is [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone is CC(C)(O)CC1CCN(C(=O)c2nc3c([N+](=O)[O-])cccc3[nH]2)CC1.
What is the InChIKey of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone?
The InChIKey is GAZHIXKZUWGNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,23)10-11-6-8-20(9-7-11)16(22)15-18-12-4-3-5-13(21(24)25)14(12)19-15/h3-5,11,23H,6-10H2,1-2H3,(H,18,19).
What are the key properties of [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone?
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone has a molecular weight of 346.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(4-nitro-1H-benzimidazol-2-yl)methanone is sourced from PubChem (CID 70848897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).