N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

C24H28N2O4 — CID 100750267

IUPACN-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C#N)c1
InChIInChI=1S/C24H28N2O4/c1-3-4-13-30-21-9-10-22(18(16-21)17-25)26-23(27)24(11-14-29-15-12-24)19-5-7-20(28-2)8-6-19/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyIQMVSHWEJZQSSR-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.43
Rot. Bonds8

About N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide

N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 100750267) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID100750267
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C#N)c1
InChIInChI=1S/C24H28N2O4/c1-3-4-13-30-21-9-10-22(18(16-21)17-25)26-23(27)24(11-14-29-15-12-24)19-5-7-20(28-2)8-6-19/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyIQMVSHWEJZQSSR-UHFFFAOYSA-N
XLogP4.43
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100748199
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100749973
4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467
N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100773165
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748457
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962
N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745418

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 100750267) is N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide is CCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C#N)c1.
What is the InChIKey of N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is IQMVSHWEJZQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-4-13-30-21-9-10-22(18(16-21)17-25)26-23(27)24(11-14-29-15-12-24)19-5-7-20(28-2)8-6-19/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27).
What are the key properties of N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 100750267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).