N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride

C16H24ClN3O3 — CID 119302702

IUPACN-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CCNCC1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-12(2)18(16(20)14-7-9-17-10-8-14)11-13-3-5-15(6-4-13)19(21)22;/h3-6,12,14,17H,7-11H2,1-2H3;1H
InChIKeyAIAVMRLZLKJXII-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.75
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride

N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride (PubChem CID 119302702) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
PubChem CID119302702
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC NameN-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CCNCC1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-12(2)18(16(20)14-7-9-17-10-8-14)11-13-3-5-15(6-4-13)19(21)22;/h3-6,12,14,17H,7-11H2,1-2H3;1H
InChIKeyAIAVMRLZLKJXII-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120789646
N-[(5-methylthiophen-2-yl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119304582
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
N-[(4-aminophenyl)methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 43460030
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
CID 120590125
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
N-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119306421
N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119298606
2-(4-nitrophenyl)-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119825202
4-[(4-nitrophenyl)methylsulfonyl]piperidine;hydrochloride
CID 177197384
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride (CID 119302702) is N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride is CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CCNCC1.Cl.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is AIAVMRLZLKJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-12(2)18(16(20)14-7-9-17-10-8-14)11-13-3-5-15(6-4-13)19(21)22;/h3-6,12,14,17H,7-11H2,1-2H3;1H.
What are the key properties of N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride?
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119302702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).