[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

C20H20N4O4 — CID 46541329

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H20N4O4/c1-28-18-7-6-14(24(26)27)12-15(18)20(25)23-10-8-13(9-11-23)19-21-16-4-2-3-5-17(16)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyAIYJKWKBOGSCHB-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.50
Rot. Bonds4

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 46541329) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
PubChem CID46541329
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H20N4O4/c1-28-18-7-6-14(24(26)27)12-15(18)20(25)23-10-8-13(9-11-23)19-21-16-4-2-3-5-17(16)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyAIYJKWKBOGSCHB-UHFFFAOYSA-N
XLogP3.50
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 33112285
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3223449
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 146791096
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 71898934
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone (CID 46541329) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is AIYJKWKBOGSCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-28-18-7-6-14(24(26)27)12-15(18)20(25)23-10-8-13(9-11-23)19-21-16-4-2-3-5-17(16)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 380.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 46541329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).