N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide

C18H27N3O3 — CID 51525429

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3/c1-13-9-14(2)12-20(11-13)8-4-7-19-18(22)16-6-5-15(3)17(10-16)21(23)24/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H,19,22)/t13-,14+
InChIKeyRTVPDWPBLQVTMV-OKILXGFUSA-N
MW333.43 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide (PubChem CID 51525429) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
PubChem CID51525429
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O3/c1-13-9-14(2)12-20(11-13)8-4-7-19-18(22)16-6-5-15(3)17(10-16)21(23)24/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H,19,22)/t13-,14+
InChIKeyRTVPDWPBLQVTMV-OKILXGFUSA-N
XLogP3.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.00
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'}

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Related Compounds

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-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-(dimethylsulfamoyl)benzamide
CID 55782424
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924
4-methyl-3-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892657
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2,5-dimethylbenzamide
CID 100532484
4-(dimethylamino)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55735171
4-methyl-3-nitro-N-propylbenzamide
CID 2057629

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide (CID 51525429) is N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide?
The InChIKey is RTVPDWPBLQVTMV-OKILXGFUSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-9-14(2)12-20(11-13)8-4-7-19-18(22)16-6-5-15(3)17(10-16)21(23)24/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H,19,22)/t13-,14+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide?
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 333.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 51525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).