(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate

C20H22N2O6 — CID 4812826

IUPAC(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
SMILESCOc1cccc(OC)c1OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-26-17-7-6-8-18(27-2)19(17)28-20(23)14-9-10-15(16(13-14)22(24)25)21-11-4-3-5-12-21/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyGTPFGZRXTPOYPR-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.82
Rot. Bonds6

About (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate

(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 4812826) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID4812826
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
SMILESCOc1cccc(OC)c1OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-26-17-7-6-8-18(27-2)19(17)28-20(23)14-9-10-15(16(13-14)22(24)25)21-11-4-3-5-12-21/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyGTPFGZRXTPOYPR-UHFFFAOYSA-N
XLogP3.82
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7921053
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate (CID 4812826) is (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate is COc1cccc(OC)c1OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is GTPFGZRXTPOYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-26-17-7-6-8-18(27-2)19(17)28-20(23)14-9-10-15(16(13-14)22(24)25)21-11-4-3-5-12-21/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate?
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 4812826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).