1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone

C21H24N2O5 — CID 7931900

IUPAC1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O5/c1-27-19-8-7-18(23(25)26)14-20(19)28-15-21(24)22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyOLFVUQQSPYPSJO-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone

1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone (PubChem CID 7931900) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
PubChem CID7931900
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O5/c1-27-19-8-7-18(23(25)26)14-20(19)28-15-21(24)22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3
InChIKeyOLFVUQQSPYPSJO-UHFFFAOYSA-N
XLogP3.46
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
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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Related Compounds

2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 27143021
1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3300095
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-3-chloro-5-methoxybenzonitrile
CID 7893208
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone (CID 7931900) is 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone is COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The InChIKey is OLFVUQQSPYPSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-27-19-8-7-18(23(25)26)14-20(19)28-15-21(24)22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone has a molecular weight of 384.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone is sourced from PubChem (CID 7931900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).