2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole

C21H25N5O2 — CID 133339938

IUPAC2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
SMILESCc1cc(N2CCCC(c3nc4ccccc4n3C(C)C)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O2/c1-14(2)25-18-9-5-4-8-17(18)23-21(25)16-7-6-10-24(13-16)20-11-15(3)19(12-22-20)26(27)28/h4-5,8-9,11-12,14,16H,6-7,10,13H2,1-3H3
InChIKeyLACSKODFLSHBCJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.61
Rot. Bonds4

About 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole

2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole (PubChem CID 133339938) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
PubChem CID133339938
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole
SMILESCc1cc(N2CCCC(c3nc4ccccc4n3C(C)C)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O2/c1-14(2)25-18-9-5-4-8-17(18)23-21(25)16-7-6-10-24(13-16)20-11-15(3)19(12-22-20)26(27)28/h4-5,8-9,11-12,14,16H,6-7,10,13H2,1-3H3
InChIKeyLACSKODFLSHBCJ-UHFFFAOYSA-N
XLogP4.61
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 133402902
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830
(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 95348209
2-(methylamino)-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]ethanone
CID 120704503
1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 103976623
(2R)-2-amino-1-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 119887256
[(2R)-piperidin-2-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 119887232
[(2S,4S)-2-methylpiperidin-4-yl]-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 120636549
(5-ethyl-1H-imidazol-4-yl)-[3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 154844185
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
N-carbamoyl-2-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]acetamide
CID 95321353

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole (CID 133339938) is 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole is Cc1cc(N2CCCC(c3nc4ccccc4n3C(C)C)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
The InChIKey is LACSKODFLSHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(2)25-18-9-5-4-8-17(18)23-21(25)16-7-6-10-24(13-16)20-11-15(3)19(12-22-20)26(27)28/h4-5,8-9,11-12,14,16H,6-7,10,13H2,1-3H3.
What are the key properties of 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole?
2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole has a molecular weight of 379.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 133339938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).