N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide

C17H25N3O3 — CID 51525726

IUPACN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O3/c1-13-9-14(2)12-19(11-13)8-4-7-18-17(21)15-5-3-6-16(10-15)20(22)23/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H,18,21)/t13-,14-/m1/s1
InChIKeyFUGLVOLTNUAYMU-ZIAGYGMSSA-N
MW319.40 g/mol
LogP2.69
Rot. Bonds6

About N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide (PubChem CID 51525726) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
PubChem CID51525726
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O3/c1-13-9-14(2)12-19(11-13)8-4-7-18-17(21)15-5-3-6-16(10-15)20(22)23/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H,18,21)/t13-,14-/m1/s1
InChIKeyFUGLVOLTNUAYMU-ZIAGYGMSSA-N
XLogP2.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55847890
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
4-(cyclopropylamino)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51951868
N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-3-iodobenzamide
CID 94188113
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94141666
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
3-(cyclohexanecarbonylamino)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55782171

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide (CID 51525726) is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
The InChIKey is FUGLVOLTNUAYMU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-9-14(2)12-19(11-13)8-4-7-18-17(21)15-5-3-6-16(10-15)20(22)23/h3,5-6,10,13-14H,4,7-9,11-12H2,1-2H3,(H,18,21)/t13-,14-/m1/s1.
What are the key properties of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide?
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide has a molecular weight of 319.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 51525726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).