2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide

C16H23N3O4 — CID 129389025

IUPAC2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide
SMILESCCCOc1ccc(N2CCCC[C@@H]2CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-2-9-23-13-6-7-14(15(11-13)19(21)22)18-8-4-3-5-12(18)10-16(17)20/h6-7,11-12H,2-5,8-10H2,1H3,(H2,17,20)/t12-/m1/s1
InChIKeyKUKAXUMSXWBRJB-GFCCVEGCSA-N
MW321.38 g/mol
LogP2.62
Rot. Bonds7

About 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide

2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide (PubChem CID 129389025) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide
PubChem CID129389025
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide
SMILESCCCOc1ccc(N2CCCC[C@@H]2CC(N)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-2-9-23-13-6-7-14(15(11-13)19(21)22)18-8-4-3-5-12(18)10-16(17)20/h6-7,11-12H,2-5,8-10H2,1H3,(H2,17,20)/t12-/m1/s1
InChIKeyKUKAXUMSXWBRJB-GFCCVEGCSA-N
XLogP2.62
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide?
The IUPAC name of 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide (CID 129389025) is 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide?
The canonical SMILES for 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide is CCCOc1ccc(N2CCCC[C@@H]2CC(N)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide?
The InChIKey is KUKAXUMSXWBRJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-9-23-13-6-7-14(15(11-13)19(21)22)18-8-4-3-5-12(18)10-16(17)20/h6-7,11-12H,2-5,8-10H2,1H3,(H2,17,20)/t12-/m1/s1.
What are the key properties of 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide?
2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide has a molecular weight of 321.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(2-nitro-4-propoxyphenyl)piperidin-2-yl]acetamide is sourced from PubChem (CID 129389025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).