4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate

C23H28N2O5 — CID 10112356

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O5/c26-23(20-8-10-21(11-9-20)25(27)28)29-17-5-4-14-24-15-12-22(13-16-24)30-18-19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2
InChIKeyCBYWQHUSTLWEBJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.21
Rot. Bonds10

About 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate

4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate (PubChem CID 10112356) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate
PubChem CID10112356
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O5/c26-23(20-8-10-21(11-9-20)25(27)28)29-17-5-4-14-24-15-12-22(13-16-24)30-18-19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2
InChIKeyCBYWQHUSTLWEBJ-UHFFFAOYSA-N
XLogP4.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate?
The IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate (CID 10112356) is 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate.
What is the SMILES notation for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate?
The canonical SMILES for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate is O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate?
The InChIKey is CBYWQHUSTLWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c26-23(20-8-10-21(11-9-20)25(27)28)29-17-5-4-14-24-15-12-22(13-16-24)30-18-19-6-2-1-3-7-19/h1-3,6-11,22H,4-5,12-18H2.
What are the key properties of 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate?
4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate has a molecular weight of 412.49 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxypiperidin-1-yl)butyl 4-nitrobenzoate is sourced from PubChem (CID 10112356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).