4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride

C15H23ClN4O3 — CID 119922282

IUPAC4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
SMILESCNCC1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-17-9-11-4-6-18(7-5-11)10-13-3-2-12(15(16)20)8-14(13)19(21)22;/h2-3,8,11,17H,4-7,9-10H2,1H3,(H2,16,20);1H
InChIKeyWVKWLGUCWDNKQA-UHFFFAOYSA-N
MW342.83 g/mol
LogP1.55
Rot. Bonds6

About 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride

4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride (PubChem CID 119922282) has the molecular formula C15H23ClN4O3 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
PubChem CID119922282
Molecular FormulaC15H23ClN4O3
Molecular Weight342.83 g/mol
Exact Mass342.15
IUPAC Name4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
SMILESCNCC1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C15H22N4O3.ClH/c1-17-9-11-4-6-18(7-5-11)10-13-3-2-12(15(16)20)8-14(13)19(21)22;/h2-3,8,11,17H,4-7,9-10H2,1H3,(H2,16,20);1H
InChIKeyWVKWLGUCWDNKQA-UHFFFAOYSA-N
XLogP1.55
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119922608
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 63248566
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 34684487
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride (CID 119922282) is 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride is CNCC1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is WVKWLGUCWDNKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.ClH/c1-17-9-11-4-6-18(7-5-11)10-13-3-2-12(15(16)20)8-14(13)19(21)22;/h2-3,8,11,17H,4-7,9-10H2,1H3,(H2,16,20);1H.
What are the key properties of 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride?
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119922282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).