(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C16H24ClN3O3 — CID 119398471

IUPAC(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCCC(CNC)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-3-13-6-7-14(9-15(13)19(21)22)16(20)18-8-4-5-12(11-18)10-17-2;/h6-7,9,12,17H,3-5,8,10-11H2,1-2H3;1H
InChIKeyYXIPIBGXYVZFPI-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.65
Rot. Bonds5

About (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119398471) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119398471
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCCC(CNC)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-3-13-6-7-14(9-15(13)19(21)22)16(20)18-8-4-5-12(11-18)10-17-2;/h6-7,9,12,17H,3-5,8,10-11H2,1-2H3;1H
InChIKeyYXIPIBGXYVZFPI-UHFFFAOYSA-N
XLogP2.65
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.65
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

[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671
[3-(methylaminomethyl)piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119395271
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(5-fluoro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206549
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
1,3-dihydro-2-benzofuran-5-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397791

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119398471) is (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCc1ccc(C(=O)N2CCCC(CNC)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is YXIPIBGXYVZFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-3-13-6-7-14(9-15(13)19(21)22)16(20)18-8-4-5-12(11-18)10-17-2;/h6-7,9,12,17H,3-5,8,10-11H2,1-2H3;1H.
What are the key properties of (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119398471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).