N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide

C18H27N3O4 — CID 87012607

IUPACN-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27N3O4/c1-2-3-10-19-18(22)15-8-11-20(12-9-15)13-14-25-17-7-5-4-6-16(17)21(23)24/h4-7,15H,2-3,8-14H2,1H3,(H,19,22)
InChIKeyZYHPTVTXXVGBQB-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.60
Rot. Bonds9

About N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide

N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 87012607) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID87012607
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H27N3O4/c1-2-3-10-19-18(22)15-8-11-20(12-9-15)13-14-25-17-7-5-4-6-16(17)21(23)24/h4-7,15H,2-3,8-14H2,1H3,(H,19,22)
InChIKeyZYHPTVTXXVGBQB-UHFFFAOYSA-N
XLogP2.60
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.60
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

1-[2-(2-fluorophenoxy)ethyl]-N-propylpiperidine-4-carboxamide
CID 134046317
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
N-butyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 49431649
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
1-[2-(4-fluorophenoxy)ethyl]-N-propylpiperidine-4-carboxamide
CID 134046330
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
1-[2-(4-methoxyphenoxy)ethyl]-N-propylpiperidine-4-carboxamide
CID 134046333
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide (CID 87012607) is N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(CCOc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is ZYHPTVTXXVGBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-3-10-19-18(22)15-8-11-20(12-9-15)13-14-25-17-7-5-4-6-16(17)21(23)24/h4-7,15H,2-3,8-14H2,1H3,(H,19,22).
What are the key properties of N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide?
N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(2-nitrophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87012607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).