N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide

C22H26Cl2N2O3 — CID 100773065

IUPACN-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C
InChIInChI=1S/C22H26Cl2N2O3/c1-3-4-9-29-20-15(2)12-17(14-25-20)26-21(27)22(7-10-28-11-8-22)18-6-5-16(23)13-19(18)24/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,26,27)
InChIKeyPPMKQFRTEZEMEA-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.56
Rot. Bonds7

About N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide

N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide (PubChem CID 100773065) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
PubChem CID100773065
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC NameN-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
SMILESCCCCOc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C
InChIInChI=1S/C22H26Cl2N2O3/c1-3-4-9-29-20-15(2)12-17(14-25-20)26-21(27)22(7-10-28-11-8-22)18-6-5-16(23)13-19(18)24/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,26,27)
InChIKeyPPMKQFRTEZEMEA-UHFFFAOYSA-N
XLogP5.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butoxy-5-methyl-3-pyridinyl)-1-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 100771758
1-(2-chlorophenyl)-N-(5-methyl-6-propoxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 100770147
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-(4-chlorophenyl)-N-(3,5-dimethyl-4-propoxyphenyl)oxane-4-carboxamide
CID 100685928
N-(6-butoxy-5-methyl-3-pyridinyl)-1-phenylcyclopentane-1-carboxamide
CID 100769199
4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100686497
1-(2,4-dichlorophenyl)-N-(4-ethoxy-3,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 100668010
N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100749973

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The IUPAC name of N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide (CID 100773065) is N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide is CCCCOc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C.
What is the InChIKey of N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
The InChIKey is PPMKQFRTEZEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c1-3-4-9-29-20-15(2)12-17(14-25-20)26-21(27)22(7-10-28-11-8-22)18-6-5-16(23)13-19(18)24/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,26,27).
What are the key properties of N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide?
N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100773065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).