2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

C21H26N3O4+ — CID 8904596

IUPAC2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O4/c1-28-20-14-18(24(26)27)7-8-19(20)22-21(25)15-23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H,22,25)/p+1
InChIKeyNUWBDYORAFAXET-UHFFFAOYSA-O
MW384.46 g/mol
LogP2.08
Rot. Bonds7

About 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide

2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 8904596) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID8904596
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O4/c1-28-20-14-18(24(26)27)7-8-19(20)22-21(25)15-23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H,22,25)/p+1
InChIKeyNUWBDYORAFAXET-UHFFFAOYSA-O
XLogP2.08
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-(azepan-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8025227
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687689
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134349
N-(2-methoxy-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029592
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 8977902
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 7430136
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide (CID 8904596) is 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is NUWBDYORAFAXET-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-28-20-14-18(24(26)27)7-8-19(20)22-21(25)15-23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3,(H,22,25)/p+1.
What are the key properties of 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide?
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 8904596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).