2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide

C21H25N5O4 — CID 3232411

IUPAC2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyMXFHSNLXGIIXNP-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.82
Rot. Bonds7

About 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide

2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide (PubChem CID 3232411) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide
PubChem CID3232411
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyMXFHSNLXGIIXNP-UHFFFAOYSA-N
XLogP1.82
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide (CID 3232411) is 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide is CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is MXFHSNLXGIIXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide?
2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 411.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 3232411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).