[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium

C20H24N3O2+ — CID 163486748

IUPAC[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
SMILESC/[NH+]=C(\N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H23N3O2/c1-22-18(21)12-19(24)25-17-13-23(14-17)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3,(H2,21,22)/p+1
InChIKeyCJEPGJMSWITLJD-UHFFFAOYSA-O
MW338.43 g/mol
LogP0.46
Rot. Bonds6

About [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium

[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium (PubChem CID 163486748) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium.

Molecular Properties

Compound Name[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
PubChem CID163486748
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
SMILESC/[NH+]=C(\N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H23N3O2/c1-22-18(21)12-19(24)25-17-13-23(14-17)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3,(H2,21,22)/p+1
InChIKeyCJEPGJMSWITLJD-UHFFFAOYSA-O
XLogP0.46
TPSA69.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate
CID 139794344
(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
CID 160942507
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
carbamoyl 1-benzhydrylazetidine-3-carboxylate
CID 91408573
2-(1-benzhydrylazetidin-3-yl)oxyethanol
CID 142434667
methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate
CID 118685912
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
CID 141173413
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
1-benzhydryl-3-but-2-enoxyazetidine
CID 67154585
1-benzhydryl-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]azetidine-3-carboxamide
CID 53369995

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium?
The IUPAC name of [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium (CID 163486748) is [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium.
What is the SMILES notation for [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium?
The canonical SMILES for [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium is C/[NH+]=C(\N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium?
The InChIKey is CJEPGJMSWITLJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2/c1-22-18(21)12-19(24)25-17-13-23(14-17)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,20H,12-14H2,1H3,(H2,21,22)/p+1.
What are the key properties of [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium?
[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium has a molecular weight of 338.43 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium is sourced from PubChem (CID 163486748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).