2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide

C15H20N4O3 — CID 143566836

IUPAC2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide
SMILESCN(CC(N)=O)C1CCN(C2=CC=CC=C=C2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O3/c1-17(11-15(16)20)12-7-9-18(10-8-12)13-5-3-2-4-6-14(13)19(21)22/h2-5,12H,7-11H2,1H3,(H2,16,20)
InChIKeyHUBNKLWRGNLSDL-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.64
Rot. Bonds5

About 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide

2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide (PubChem CID 143566836) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide.

Molecular Properties

Compound Name2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide
PubChem CID143566836
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide
SMILESCN(CC(N)=O)C1CCN(C2=CC=CC=C=C2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O3/c1-17(11-15(16)20)12-7-9-18(10-8-12)13-5-3-2-4-6-14(13)19(21)22/h2-5,12H,7-11H2,1H3,(H2,16,20)
InChIKeyHUBNKLWRGNLSDL-UHFFFAOYSA-N
XLogP0.64
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide?
The IUPAC name of 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide (CID 143566836) is 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide.
What is the SMILES notation for 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide?
The canonical SMILES for 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide is CN(CC(N)=O)C1CCN(C2=CC=CC=C=C2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide?
The InChIKey is HUBNKLWRGNLSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-17(11-15(16)20)12-7-9-18(10-8-12)13-5-3-2-4-6-14(13)19(21)22/h2-5,12H,7-11H2,1H3,(H2,16,20).
What are the key properties of 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide?
2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide has a molecular weight of 304.35 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(7-nitrocyclohepta-1,3,5,6-tetraen-1-yl)piperidin-4-yl]amino]acetamide is sourced from PubChem (CID 143566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).