4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C23H22ClN3O3 — CID 59697721

IUPAC4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCONC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(Cl)nc2)cc1)C(C)C
InChIInChI=1S/C23H22ClN3O3/c1-4-30-27-23(29)21(16(2)3)26-22(28)19-12-9-17(10-13-19)7-5-6-8-18-11-14-20(24)25-15-18/h9-16,21H,4H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyOECNLHVERMCPON-NRFANRHFSA-N
MW423.90 g/mol
LogP2.96
Rot. Bonds6

About 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 59697721) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID59697721
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCONC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(Cl)nc2)cc1)C(C)C
InChIInChI=1S/C23H22ClN3O3/c1-4-30-27-23(29)21(16(2)3)26-22(28)19-12-9-17(10-13-19)7-5-6-8-18-11-14-20(24)25-15-18/h9-16,21H,4H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1
InChIKeyOECNLHVERMCPON-NRFANRHFSA-N
XLogP2.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 59417030
4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59697899
2-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 43091866
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
6-chloro-N-[(2S)-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 28880213
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 59697721) is 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is CCONC(=O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(Cl)nc2)cc1)C(C)C.
What is the InChIKey of 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OECNLHVERMCPON-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-4-30-27-23(29)21(16(2)3)26-22(28)19-12-9-17(10-13-19)7-5-6-8-18-11-14-20(24)25-15-18/h9-16,21H,4H2,1-3H3,(H,26,28)(H,27,29)/t21-/m0/s1.
What are the key properties of 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 423.90 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).