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

C22H27N5O5 — CID 3232459

IUPAC2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N5O5/c1-15(28)24-19(14-16-5-7-18(32-2)8-6-16)22(29)25-17-9-12-26(13-10-17)21-20(27(30)31)4-3-11-23-21/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNUYAWHIPYCLUBY-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.83
Rot. Bonds8

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

2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide (PubChem CID 3232459) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
PubChem CID3232459
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N5O5/c1-15(28)24-19(14-16-5-7-18(32-2)8-6-16)22(29)25-17-9-12-26(13-10-17)21-20(27(30)31)4-3-11-23-21/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyNUYAWHIPYCLUBY-UHFFFAOYSA-N
XLogP1.83
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The IUPAC name of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide (CID 3232459) is 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide is COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The InChIKey is NUYAWHIPYCLUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-15(28)24-19(14-16-5-7-18(32-2)8-6-16)22(29)25-17-9-12-26(13-10-17)21-20(27(30)31)4-3-11-23-21/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide has a molecular weight of 441.49 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methoxyphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 3232459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).