[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate

C19H20N2O4 — CID 3599033

IUPAC[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N2O4/c1-14-2-4-15(5-3-14)19(22)25-18-10-12-20(13-11-18)16-6-8-17(9-7-16)21(23)24/h2-9,18H,10-13H2,1H3
InChIKeyBIDGCHMKOSNHEY-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.73
Rot. Bonds4

About [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate

[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate (PubChem CID 3599033) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate
PubChem CID3599033
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N2O4/c1-14-2-4-15(5-3-14)19(22)25-18-10-12-20(13-11-18)16-6-8-17(9-7-16)21(23)24/h2-9,18H,10-13H2,1H3
InChIKeyBIDGCHMKOSNHEY-UHFFFAOYSA-N
XLogP3.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate?
The IUPAC name of [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate (CID 3599033) is [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate.
What is the SMILES notation for [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate?
The canonical SMILES for [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate?
The InChIKey is BIDGCHMKOSNHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-14-2-4-15(5-3-14)19(22)25-18-10-12-20(13-11-18)16-6-8-17(9-7-16)21(23)24/h2-9,18H,10-13H2,1H3.
What are the key properties of [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate?
[1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate has a molecular weight of 340.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)piperidin-4-yl] 4-methylbenzoate is sourced from PubChem (CID 3599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).