4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide

C20H23N3O3 — CID 93491882

IUPAC4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide
SMILESC[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C20H23N3O3/c1-15-4-3-11-22(13-15)14-16-7-9-17(10-8-16)20(24)21-18-5-2-6-19(12-18)23(25)26/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQNMRKZONWZRTBF-HNNXBMFYSA-N
MW353.42 g/mol
LogP4.08
Rot. Bonds5

About 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide

4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide (PubChem CID 93491882) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide
PubChem CID93491882
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide
SMILESC[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C20H23N3O3/c1-15-4-3-11-22(13-15)14-16-7-9-17(10-8-16)20(24)21-18-5-2-6-19(12-18)23(25)26/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyQNMRKZONWZRTBF-HNNXBMFYSA-N
XLogP4.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
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

3-acetamido-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 55729046
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
N-(2,6-dimethylphenyl)-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490404
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119845030
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 94864424
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 94864423
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 93487102

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide (CID 93491882) is 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide is C[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide?
The InChIKey is QNMRKZONWZRTBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-4-3-11-22(13-15)14-16-7-9-17(10-8-16)20(24)21-18-5-2-6-19(12-18)23(25)26/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide?
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide has a molecular weight of 353.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 93491882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).