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

C23H26N4O5 — CID 3227016

IUPAC2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26N4O5/c1-16(28)24-21(15-17-5-3-2-4-6-17)22(29)25-19-11-13-26(14-12-19)23(30)18-7-9-20(10-8-18)27(31)32/h2-10,19,21H,11-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyJOTMDTRSTIPOGK-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.06
Rot. Bonds7

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

2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide (PubChem CID 3227016) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide
PubChem CID3227016
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26N4O5/c1-16(28)24-21(15-17-5-3-2-4-6-17)22(29)25-19-11-13-26(14-12-19)23(30)18-7-9-20(10-8-18)27(31)32/h2-10,19,21H,11-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyJOTMDTRSTIPOGK-UHFFFAOYSA-N
XLogP2.06
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide (CID 3227016) is 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide is CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is JOTMDTRSTIPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-16(28)24-21(15-17-5-3-2-4-6-17)22(29)25-19-11-13-26(14-12-19)23(30)18-7-9-20(10-8-18)27(31)32/h2-10,19,21H,11-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide?
2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 438.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(4-nitrobenzoyl)piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 3227016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).