N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide

C16H20ClN3O3 — CID 100990683

IUPACN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O
InChIInChI=1S/C16H20ClN3O3/c1-16(2,22)9-18-13-10-6-4-5-7-11(10)19-15(17)14(13)20-12(21)8-23-3/h4-7,22H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXLPFGGRFXSRESB-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.66
Rot. Bonds6

About N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide

N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide (PubChem CID 100990683) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide
PubChem CID100990683
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC NameN-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O
InChIInChI=1S/C16H20ClN3O3/c1-16(2,22)9-18-13-10-6-4-5-7-11(10)19-15(17)14(13)20-12(21)8-23-3/h4-7,22H,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXLPFGGRFXSRESB-UHFFFAOYSA-N
XLogP2.66
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide (CID 100990683) is N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide is COCC(=O)Nc1c(Cl)nc2ccccc2c1NCC(C)(C)O.
What is the InChIKey of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide?
The InChIKey is XLPFGGRFXSRESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-16(2,22)9-18-13-10-6-4-5-7-11(10)19-15(17)14(13)20-12(21)8-23-3/h4-7,22H,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide?
N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide has a molecular weight of 337.81 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2-hydroxy-2-methylpropyl)amino]quinolin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 100990683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).