[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride

C19H21ClN2O4 — CID 18919824

IUPAC[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C19H20N2O4.ClH/c22-19(15-6-2-1-3-7-15)25-17-10-12-20(13-11-17)14-16-8-4-5-9-18(16)21(23)24;/h1-9,17H,10-14H2;1H
InChIKeyXUWAIFBHYGAJCL-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.84
Rot. Bonds5

About [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride

[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride (PubChem CID 18919824) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
PubChem CID18919824
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C19H20N2O4.ClH/c22-19(15-6-2-1-3-7-15)25-17-10-12-20(13-11-17)14-16-8-4-5-9-18(16)21(23)24;/h1-9,17H,10-14H2;1H
InChIKeyXUWAIFBHYGAJCL-UHFFFAOYSA-N
XLogP3.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.84
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-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748

Frequently Asked Questions

What is the IUPAC name of [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride?
The IUPAC name of [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride (CID 18919824) is [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride?
The canonical SMILES for [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride is Cl.O=C(OC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride?
The InChIKey is XUWAIFBHYGAJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.ClH/c22-19(15-6-2-1-3-7-15)25-17-10-12-20(13-11-17)14-16-8-4-5-9-18(16)21(23)24;/h1-9,17H,10-14H2;1H.
What are the key properties of [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride?
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride is sourced from PubChem (CID 18919824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).