[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium

C17H23ClN3O+ — CID 8767990

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C17H22ClN3O/c1-17(2,3)20-15(22)11-21(4)10-13-9-12-7-5-6-8-14(12)19-16(13)18/h5-9H,10-11H2,1-4H3,(H,20,22)/p+1
InChIKeyCGVISOIHPQCZJV-UHFFFAOYSA-O
MW320.84 g/mol
LogP1.82
Rot. Bonds4

About [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium (PubChem CID 8767990) has the molecular formula C17H23ClN3O+ and a molecular weight of 320.84 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
PubChem CID8767990
Molecular FormulaC17H23ClN3O+
Molecular Weight320.84 g/mol
Exact Mass320.15
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
SMILESC[NH+](CC(=O)NC(C)(C)C)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C17H22ClN3O/c1-17(2,3)20-15(22)11-21(4)10-13-9-12-7-5-6-8-14(12)19-16(13)18/h5-9H,10-11H2,1-4H3,(H,20,22)/p+1
InChIKeyCGVISOIHPQCZJV-UHFFFAOYSA-O
XLogP1.82
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium
CID 9348112
N-tert-butyl-2-[(2-chloroquinolin-3-yl)methyl-ethylamino]acetamide
CID 8794209
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8683082
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053715
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 9347442
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8710110
2-[(2-chloroquinolin-3-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810094
1-[(2-chloroquinolin-3-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 78964550
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 8767090
2-[(2-chloroquinolin-3-yl)methyl-ethylamino]-N-ethylacetamide
CID 8683083

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium (CID 8767990) is [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium is C[NH+](CC(=O)NC(C)(C)C)Cc1cc2ccccc2nc1Cl.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium?
The InChIKey is CGVISOIHPQCZJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN3O/c1-17(2,3)20-15(22)11-21(4)10-13-9-12-7-5-6-8-14(12)19-16(13)18/h5-9H,10-11H2,1-4H3,(H,20,22)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium has a molecular weight of 320.84 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[(2-chloroquinolin-3-yl)methyl]-methylazanium is sourced from PubChem (CID 8767990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).