4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide

C21H27N3O6 — CID 55451253

IUPAC4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccco2)N2CCCCC2)cc1OC
InChIInChI=1S/C21H27N3O6/c1-3-29-20-13-16(24(26)27)15(12-19(20)28-2)21(25)22-14-17(18-8-7-11-30-18)23-9-5-4-6-10-23/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,22,25)
InChIKeyUNAUKVSDNCEXBQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.55
Rot. Bonds9

About 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide

4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 55451253) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide
PubChem CID55451253
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccco2)N2CCCCC2)cc1OC
InChIInChI=1S/C21H27N3O6/c1-3-29-20-13-16(24(26)27)15(12-19(20)28-2)21(25)22-14-17(18-8-7-11-30-18)23-9-5-4-6-10-23/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,22,25)
InChIKeyUNAUKVSDNCEXBQ-UHFFFAOYSA-N
XLogP3.55
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Related Compounds

5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55450611
3,4-diethoxy-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4807732
5-ethoxy-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-methoxy-2-nitrobenzamide
CID 31638717
2-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]pyridine-3-carboxamide
CID 4878101
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitro-2-phenoxybenzamide
CID 55758163
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 4883742
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-methoxybenzamide
CID 112503347
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3,4-dimethoxy-5-[(E)-prop-1-enyl]benzamide
CID 18161468
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide (CID 55451253) is 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccco2)N2CCCCC2)cc1OC.
What is the InChIKey of 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is UNAUKVSDNCEXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-3-29-20-13-16(24(26)27)15(12-19(20)28-2)21(25)22-14-17(18-8-7-11-30-18)23-9-5-4-6-10-23/h7-8,11-13,17H,3-6,9-10,14H2,1-2H3,(H,22,25).
What are the key properties of 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 417.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55451253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).