N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide

C21H22N2O3 — CID 100748457

IUPACN-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c(C#N)c1
InChIInChI=1S/C21H22N2O3/c1-15-4-3-5-17(12-15)21(8-10-26-11-9-21)20(24)23-19-7-6-18(25-2)13-16(19)14-22/h3-7,12-13H,8-11H2,1-2H3,(H,23,24)
InChIKeyXAARWBNIHUHGCQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.56
Rot. Bonds4

About N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide

N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide (PubChem CID 100748457) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
PubChem CID100748457
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
SMILESCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c(C#N)c1
InChIInChI=1S/C21H22N2O3/c1-15-4-3-5-17(12-15)21(8-10-26-11-9-21)20(24)23-19-7-6-18(25-2)13-16(19)14-22/h3-7,12-13H,8-11H2,1-2H3,(H,23,24)
InChIKeyXAARWBNIHUHGCQ-UHFFFAOYSA-N
XLogP3.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100750267
N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745418
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745430
N-(2-cyano-4-methoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100721529
N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748445
N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100748199
4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727
N-(6-methoxy-5-methyl-3-pyridinyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100772258
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
4-(2-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749467
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide (CID 100748457) is N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide is COc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c(C#N)c1.
What is the InChIKey of N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
The InChIKey is XAARWBNIHUHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-4-3-5-17(12-15)21(8-10-26-11-9-21)20(24)23-19-7-6-18(25-2)13-16(19)14-22/h3-7,12-13H,8-11H2,1-2H3,(H,23,24).
What are the key properties of N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide?
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 100748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).