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

C21H26N3O3+ — CID 8968886

IUPAC3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-13-17(9-10-20(16)24(26)27)21(25)22-14-18-7-3-4-8-19(18)15-23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyQNGDUQPCWZGKAB-UHFFFAOYSA-O
MW368.46 g/mol
LogP2.40
Rot. Bonds6

About 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 8968886) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID8968886
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O3/c1-16-13-17(9-10-20(16)24(26)27)21(25)22-14-18-7-3-4-8-19(18)15-23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyQNGDUQPCWZGKAB-UHFFFAOYSA-O
XLogP2.40
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 55711111
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
CID 16960831
4-(1,3-dithiolan-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8969424
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
5-bromo-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8968923
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112810272
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
CID 18274650
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
(2S)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 8968886) is 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is QNGDUQPCWZGKAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O3/c1-16-13-17(9-10-20(16)24(26)27)21(25)22-14-18-7-3-4-8-19(18)15-23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,22,25)/p+1.
What are the key properties of 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 368.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 8968886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).