4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide

C23H28N4O5 — CID 19828536

IUPAC4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide
SMILESCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N4O5/c1-15(17-7-5-4-6-8-17)26-11-9-18(10-12-26)25-23(29)19-13-21(27(30)31)20(24-16(2)28)14-22(19)32-3/h4-8,13-15,18H,9-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHRHDKUMNGDPPEG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.52
Rot. Bonds7

About 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide

4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide (PubChem CID 19828536) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide
PubChem CID19828536
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide
SMILESCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H28N4O5/c1-15(17-7-5-4-6-8-17)26-11-9-18(10-12-26)25-23(29)19-13-21(27(30)31)20(24-16(2)28)14-22(19)32-3/h4-8,13-15,18H,9-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHRHDKUMNGDPPEG-UHFFFAOYSA-N
XLogP3.52
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.52
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 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide (CID 19828536) is 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide is COc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide?
The InChIKey is HRHDKUMNGDPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15(17-7-5-4-6-8-17)26-11-9-18(10-12-26)25-23(29)19-13-21(27(30)31)20(24-16(2)28)14-22(19)32-3/h4-8,13-15,18H,9-12H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide?
4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide has a molecular weight of 440.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-methoxy-5-nitro-N-[1-(1-phenylethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 19828536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).