(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride

C17H26ClN3O3 — CID 120631574

IUPAC(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CCN1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-13-12-15(9-11-18-13)17(21)19-10-3-2-4-14-5-7-16(8-6-14)20(22)23;/h5-8,13,15,18H,2-4,9-12H2,1H3,(H,19,21);1H/t13-,15-;/m0./s1
InChIKeyYODDCLPWUIKYFG-SLHAJLBXSA-N
MW355.87 g/mol
LogP2.84
Rot. Bonds7

About (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride

(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120631574) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120631574
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CCN1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-13-12-15(9-11-18-13)17(21)19-10-3-2-4-14-5-7-16(8-6-14)20(22)23;/h5-8,13,15,18H,2-4,9-12H2,1H3,(H,19,21);1H/t13-,15-;/m0./s1
InChIKeyYODDCLPWUIKYFG-SLHAJLBXSA-N
XLogP2.84
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
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

2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
(2S,4S)-N-[3-(4-chlorophenyl)propyl]-2-methylpiperidine-4-carboxamide
CID 120629610
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119778305
(2S,4S)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120639471
(2S,4S)-2-methyl-N-[3-(4-methyl-2-nitroanilino)propyl]piperidine-4-carboxamide;hydrochloride
CID 120635257
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119778298

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride (CID 120631574) is (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CCN1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is YODDCLPWUIKYFG-SLHAJLBXSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-13-12-15(9-11-18-13)17(21)19-10-3-2-4-14-5-7-16(8-6-14)20(22)23;/h5-8,13,15,18H,2-4,9-12H2,1H3,(H,19,21);1H/t13-,15-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride?
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120631574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).