4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride

C19H21ClN2O4 — CID 70596929

IUPAC4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCc1cc(OC=C2CN(Cc3ccccc3)CCO2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H20N2O4.ClH/c1-15-11-17(7-8-19(15)21(22)23)25-14-18-13-20(9-10-24-18)12-16-5-3-2-4-6-16;/h2-8,11,14H,9-10,12-13H2,1H3;1H
InChIKeyKBPGNWWXOKKYBN-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.08
Rot. Bonds5

About 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride

4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride (PubChem CID 70596929) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride.

Molecular Properties

Compound Name4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride
PubChem CID70596929
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCc1cc(OC=C2CN(Cc3ccccc3)CCO2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C19H20N2O4.ClH/c1-15-11-17(7-8-19(15)21(22)23)25-14-18-13-20(9-10-24-18)12-16-5-3-2-4-6-16;/h2-8,11,14H,9-10,12-13H2,1H3;1H
InChIKeyKBPGNWWXOKKYBN-UHFFFAOYSA-N
XLogP4.08
TPSA64.84 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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-[(4-chloro-2-nitrophenoxy)methylidene]morpholine;hydrochloride
CID 70596743
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
3-[2-(3-methyl-4-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8978225
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
CID 2976731
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
(2R)-2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 8514682
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The IUPAC name of 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride (CID 70596929) is 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride.
What is the SMILES notation for 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The canonical SMILES for 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride is Cc1cc(OC=C2CN(Cc3ccccc3)CCO2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The InChIKey is KBPGNWWXOKKYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.ClH/c1-15-11-17(7-8-19(15)21(22)23)25-14-18-13-20(9-10-24-18)12-16-5-3-2-4-6-16;/h2-8,11,14H,9-10,12-13H2,1H3;1H.
What are the key properties of 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride?
4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(3-methyl-4-nitrophenoxy)methylidene]morpholine;hydrochloride is sourced from PubChem (CID 70596929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).