4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide

C18H27N3O3 — CID 24624939

IUPAC4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-4-6-14(3)19-18(22)15-8-9-16(17(11-15)21(23)24)20-10-5-7-13(2)12-20/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,19,22)
InChIKeyWQTGJTKWGDVRQG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.75
Rot. Bonds6

About 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide

4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide (PubChem CID 24624939) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
PubChem CID24624939
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H27N3O3/c1-4-6-14(3)19-18(22)15-8-9-16(17(11-15)21(23)24)20-10-5-7-13(2)12-20/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,19,22)
InChIKeyWQTGJTKWGDVRQG-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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

N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753851

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide?
The IUPAC name of 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide (CID 24624939) is 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide?
The InChIKey is WQTGJTKWGDVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-6-14(3)19-18(22)15-8-9-16(17(11-15)21(23)24)20-10-5-7-13(2)12-20/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,19,22).
What are the key properties of 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide?
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide has a molecular weight of 333.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide is sourced from PubChem (CID 24624939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).