(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate

C19H20N2O4 — CID 167315632

IUPAC(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20N2O4/c1-14-7-8-16(21(23)24)13-17(14)18(22)25-19(9-11-20-12-10-19)15-5-3-2-4-6-15/h2-8,13,20H,9-12H2,1H3
InChIKeyWCHJKUIICRABHW-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.34
Rot. Bonds4

About (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate

(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate (PubChem CID 167315632) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate
PubChem CID167315632
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C19H20N2O4/c1-14-7-8-16(21(23)24)13-17(14)18(22)25-19(9-11-20-12-10-19)15-5-3-2-4-6-15/h2-8,13,20H,9-12H2,1H3
InChIKeyWCHJKUIICRABHW-UHFFFAOYSA-N
XLogP3.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352
(4-phenylpiperidin-4-yl) 2-(4-nitrophenoxy)acetate
CID 167316087
(4-phenylpiperidin-4-yl) 3-hydroxy-4-nitrobenzoate
CID 167314736
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
(4-phenylpiperidin-4-yl) 2,3,4,5-tetrachlorobenzoate
CID 167316206
(4-phenylpiperidin-4-yl) 2-ethoxybenzoate
CID 167315887
(4-phenylpiperidin-4-yl) 4-chloro-2-methoxybenzoate
CID 167315777
(4-phenylpiperidin-4-yl) 3-cyanobenzoate
CID 170255790
(4-phenylpiperidin-4-yl) 2-(2,6-dimethylanilino)-2-oxoacetate
CID 170252392
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate (CID 167315632) is (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate is Cc1ccc([N+](=O)[O-])cc1C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate?
The InChIKey is WCHJKUIICRABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-14-7-8-16(21(23)24)13-17(14)18(22)25-19(9-11-20-12-10-19)15-5-3-2-4-6-15/h2-8,13,20H,9-12H2,1H3.
What are the key properties of (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate?
(4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate has a molecular weight of 340.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-methyl-5-nitrobenzoate is sourced from PubChem (CID 167315632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).