N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide

C22H27N3O3 — CID 87121945

IUPACN-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
SMILESC#Cc1cnc2c(C)cc(OC(CC)C(=O)NC(C)(C)/C=N\OCC)cc2c1
InChIInChI=1S/C22H27N3O3/c1-7-16-11-17-12-18(10-15(4)20(17)23-13-16)28-19(8-2)21(26)25-22(5,6)14-24-27-9-3/h1,10-14,19H,8-9H2,2-6H3,(H,25,26)/b24-14-
InChIKeyAXQSABFAWJTGQU-OYKKKHCWSA-N
MW381.48 g/mol
LogP3.60
Rot. Bonds8

About N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide

N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide (PubChem CID 87121945) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide.

Molecular Properties

Compound NameN-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
PubChem CID87121945
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
SMILESC#Cc1cnc2c(C)cc(OC(CC)C(=O)NC(C)(C)/C=N\OCC)cc2c1
InChIInChI=1S/C22H27N3O3/c1-7-16-11-17-12-18(10-15(4)20(17)23-13-16)28-19(8-2)21(26)25-22(5,6)14-24-27-9-3/h1,10-14,19H,8-9H2,2-6H3,(H,25,26)/b24-14-
InChIKeyAXQSABFAWJTGQU-OYKKKHCWSA-N
XLogP3.60
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
CID 59565364
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
CID 87122007
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 87121958
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-tert-butylbutanamide
CID 68714295
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
CID 90008118
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565441
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylbutanamide
CID 155191255
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
CID 90101516
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide;2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
CID 138504588
N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-(3-methoxyquinolin-6-yl)oxybutanamide
CID 88889384
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-1-prop-2-ynoxyiminopropan-2-yl)propanethioamide
CID 141233111
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(1-hydroxy-2-methylpropan-2-yl)butanamide
CID 59565445

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide?
The IUPAC name of N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide (CID 87121945) is N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide.
What is the SMILES notation for N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide?
The canonical SMILES for N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide is C#Cc1cnc2c(C)cc(OC(CC)C(=O)NC(C)(C)/C=N\OCC)cc2c1.
What is the InChIKey of N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide?
The InChIKey is AXQSABFAWJTGQU-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-7-16-11-17-12-18(10-15(4)20(17)23-13-16)28-19(8-2)21(26)25-22(5,6)14-24-27-9-3/h1,10-14,19H,8-9H2,2-6H3,(H,25,26)/b24-14-.
What are the key properties of N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide?
N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide has a molecular weight of 381.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide is sourced from PubChem (CID 87121945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).