N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C17H25N3O3 — CID 4805638

IUPACN-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-3-4-9-18-17(21)14-5-6-15(16(12-14)20(22)23)19-10-7-13(2)8-11-19/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyOALUMIQLSNJHJI-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.36
Rot. Bonds6

About N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 4805638) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID4805638
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-3-4-9-18-17(21)14-5-6-15(16(12-14)20(22)23)19-10-7-13(2)8-11-19/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyOALUMIQLSNJHJI-UHFFFAOYSA-N
XLogP3.36
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.36
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

4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
CID 17314099
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 46371247
N'-(2-fluorobenzoyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzohydrazide
CID 34263633
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55615924

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 4805638) is N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CCCCNC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is OALUMIQLSNJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-4-9-18-17(21)14-5-6-15(16(12-14)20(22)23)19-10-7-13(2)8-11-19/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,21).
What are the key properties of N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 319.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4805638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).