4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide

C17H25N3O4 — CID 35416343

IUPAC4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-13-6-10-19(11-7-13)9-3-8-18-17(21)14-4-5-16(24-2)15(12-14)20(22)23/h4-5,12-13H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyTTWWGALKMXBFLJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.46
Rot. Bonds7

About 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide

4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide (PubChem CID 35416343) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
PubChem CID35416343
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-13-6-10-19(11-7-13)9-3-8-18-17(21)14-4-5-16(24-2)15(12-14)20(22)23/h4-5,12-13H,3,6-11H2,1-2H3,(H,18,21)
InChIKeyTTWWGALKMXBFLJ-UHFFFAOYSA-N
XLogP2.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide (CID 35416343) is 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide is COc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
The InChIKey is TTWWGALKMXBFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13-6-10-19(11-7-13)9-3-8-18-17(21)14-4-5-16(24-2)15(12-14)20(22)23/h4-5,12-13H,3,6-11H2,1-2H3,(H,18,21).
What are the key properties of 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide?
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 35416343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).