2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C21H26N3O4+ — CID 8546210

IUPAC2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-20-10-9-18(24(26)27)13-19(20)21(25)22-14-16-5-7-17(8-6-16)15-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyXZIFISZPBYTTML-UHFFFAOYSA-O
MW384.46 g/mol
LogP2.10
Rot. Bonds7

About 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 8546210) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID8546210
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-20-10-9-18(24(26)27)13-19(20)21(25)22-14-16-5-7-17(8-6-16)15-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyXZIFISZPBYTTML-UHFFFAOYSA-O
XLogP2.10
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 ≤ 52.10
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-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxy-5-nitrobenzamide
CID 55857984
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55855594
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
N-[(3R)-1-ethylpiperidin-1-ium-3-yl]-2-methoxy-5-nitrobenzamide
CID 6947735
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
CID 70077651

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 8546210) is 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is XZIFISZPBYTTML-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-28-20-10-9-18(24(26)27)13-19(20)21(25)22-14-16-5-7-17(8-6-16)15-23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,22,25)/p+1.
What are the key properties of 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 384.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 8546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).