N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride

C20H26ClN3O5 — CID 23723174

IUPACN-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.O
InChIInChI=1S/C20H23N3O4.ClH.H2O/c1-27-19-8-7-17(23(25)26)13-18(19)20(24)21-16-9-11-22(12-10-16)14-15-5-3-2-4-6-15;;/h2-8,13,16H,9-12,14H2,1H3,(H,21,24);1H;1H2
InChIKeyYESDZWHDKWHBLA-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.59
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride

N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride (PubChem CID 23723174) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
PubChem CID23723174
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.O
InChIInChI=1S/C20H23N3O4.ClH.H2O/c1-27-19-8-7-17(23(25)26)13-18(19)20(24)21-16-9-11-22(12-10-16)14-15-5-3-2-4-6-15;;/h2-8,13,16H,9-12,14H2,1H3,(H,21,24);1H;1H2
InChIKeyYESDZWHDKWHBLA-UHFFFAOYSA-N
XLogP2.59
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride (CID 23723174) is N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride is COc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
The InChIKey is YESDZWHDKWHBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH.H2O/c1-27-19-8-7-17(23(25)26)13-18(19)20(24)21-16-9-11-22(12-10-16)14-15-5-3-2-4-6-15;;/h2-8,13,16H,9-12,14H2,1H3,(H,21,24);1H;1H2.
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride?
N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride has a molecular weight of 423.90 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-methoxy-5-nitrobenzamide;hydrate;hydrochloride is sourced from PubChem (CID 23723174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).