2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

C21H23N5O4 — CID 3223449

IUPAC2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23N5O4/c1-30-19-12-15(26(28)29)6-7-18(19)22-20(27)13-25-10-8-14(9-11-25)21-23-16-4-2-3-5-17(16)24-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,23,24)
InChIKeyXYZGFVZBXSZHNG-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 3223449) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID3223449
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23N5O4/c1-30-19-12-15(26(28)29)6-7-18(19)22-20(27)13-25-10-8-14(9-11-25)21-23-16-4-2-3-5-17(16)24-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,23,24)
InChIKeyXYZGFVZBXSZHNG-UHFFFAOYSA-N
XLogP3.30
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

N-(2-methoxyphenyl)-2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide
CID 1453158
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 43815822
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 46541329
N-(2,5-dimethoxyphenyl)-2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide
CID 1453138
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429729
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 1436952
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 1453375
N-(2-methoxyphenyl)-1-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 37177131
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7966759
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopentylacetamide
CID 16810435
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1436961
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclohexylacetamide
CID 16810436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 3223449) is 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is XYZGFVZBXSZHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-30-19-12-15(26(28)29)6-7-18(19)22-20(27)13-25-10-8-14(9-11-25)21-23-16-4-2-3-5-17(16)24-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 409.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 3223449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).