N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide

C24H28N2O3 — CID 100748445

IUPACN-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C#N
InChIInChI=1S/C24H28N2O3/c1-3-4-12-29-22-9-8-21(16-19(22)17-25)26-23(27)24(10-13-28-14-11-24)20-7-5-6-18(2)15-20/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,26,27)
InChIKeySHRMJLUTDLUQBK-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.73
Rot. Bonds7

About N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide

N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide (PubChem CID 100748445) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
PubChem CID100748445
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C#N
InChIInChI=1S/C24H28N2O3/c1-3-4-12-29-22-9-8-21(16-19(22)17-25)26-23(27)24(10-13-28-14-11-24)20-7-5-6-18(2)15-20/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,26,27)
InChIKeySHRMJLUTDLUQBK-UHFFFAOYSA-N
XLogP4.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.73
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-(4-butoxy-3-cyanophenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 100722065
N-(3-cyano-4-propoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100744658
methyl 2-ethoxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748319
N-(4-butoxy-3-cyanophenyl)-1-methylcyclopentane-1-carboxamide
CID 100751895
N-(4-butoxy-3-cyanophenyl)-1-(2-fluorophenyl)cyclopentane-1-carboxamide
CID 100720957
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748457
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745418
N-(4-butoxy-3-cyanophenyl)-1-ethoxycyclohexane-1-carboxamide
CID 100761993
N-(6-butoxy-3-pyridinyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100770743
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(3-methylphenyl)oxane-4-carbonyl]amino]benzoate
CID 100748343

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide (CID 100748445) is N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide is CCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C#N.
What is the InChIKey of N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The InChIKey is SHRMJLUTDLUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-4-12-29-22-9-8-21(16-19(22)17-25)26-23(27)24(10-13-28-14-11-24)20-7-5-6-18(2)15-20/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,26,27).
What are the key properties of N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 100748445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).