4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one

C14H19ClN3O2+ — CID 53274155

IUPAC4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
SMILESCC(C)[n+]1[nH]oc(=O)c1CNCCc1ccccc1Cl
InChIInChI=1S/C14H18ClN3O2/c1-10(2)18-13(14(19)20-17-18)9-16-8-7-11-5-3-4-6-12(11)15/h3-6,10,16H,7-9H2,1-2H3/p+1
InChIKeyRZHQGCFNHCEPPU-UHFFFAOYSA-O
MW296.78 g/mol
LogP1.82
Rot. Bonds6

About 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one

4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one (PubChem CID 53274155) has the molecular formula C14H19ClN3O2+ and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
PubChem CID53274155
Molecular FormulaC14H19ClN3O2+
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one
SMILESCC(C)[n+]1[nH]oc(=O)c1CNCCc1ccccc1Cl
InChIInChI=1S/C14H18ClN3O2/c1-10(2)18-13(14(19)20-17-18)9-16-8-7-11-5-3-4-6-12(11)15/h3-6,10,16H,7-9H2,1-2H3/p+1
InChIKeyRZHQGCFNHCEPPU-UHFFFAOYSA-O
XLogP1.82
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-chlorophenyl)methylamino]methyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53274213
2-(2-chlorophenyl)-N-[2-(2-chlorophenyl)ethyl]ethanamine
CID 70453735
4-[[2-(2-fluorophenyl)ethylamino]methyl]-3-(4-methylphenyl)-2H-oxadiazol-3-ium-5-one
CID 53274449
N-[3-(2-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246
N,N'-bis[2-(2-chlorophenyl)ethyl]octane-1,8-diamine
CID 24840689
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
2-(2-chlorophenyl)-N-[[5-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273303
2-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272286
2-(2-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine;hydrochloride
CID 115607686
N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
1-[2-(2-chlorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 108867353
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one (CID 53274155) is 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one is CC(C)[n+]1[nH]oc(=O)c1CNCCc1ccccc1Cl.
What is the InChIKey of 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
The InChIKey is RZHQGCFNHCEPPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O2/c1-10(2)18-13(14(19)20-17-18)9-16-8-7-11-5-3-4-6-12(11)15/h3-6,10,16H,7-9H2,1-2H3/p+1.
What are the key properties of 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one?
4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one has a molecular weight of 296.78 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)ethylamino]methyl]-3-propan-2-yl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).