N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide

C20H22BrNO4 — CID 29134635

IUPACN-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc(Br)cc3)CCOCC2)cc1OC
InChIInChI=1S/C20H22BrNO4/c1-24-17-8-3-14(13-18(17)25-2)20(9-11-26-12-10-20)19(23)22-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyLNIGBNUHHCWCDB-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.15
Rot. Bonds5

About N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide

N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide (PubChem CID 29134635) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide
PubChem CID29134635
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3ccc(Br)cc3)CCOCC2)cc1OC
InChIInChI=1S/C20H22BrNO4/c1-24-17-8-3-14(13-18(17)25-2)20(9-11-26-12-10-20)19(23)22-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23)
InChIKeyLNIGBNUHHCWCDB-UHFFFAOYSA-N
XLogP4.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-1-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 110438984
N-(3-amino-4-methoxyphenyl)-4-(4-methylphenyl)oxane-4-carboxamide
CID 119419519
N-(4-methoxy-3-methylphenyl)-4-phenyloxane-4-carboxamide
CID 94637576
N-(3-amino-4-methoxyphenyl)-1-(4-bromophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 119420007
N-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 1329491
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 1147522
N-(3-amino-4-methoxyphenyl)-4-(3-fluorophenyl)oxane-4-carboxamide
CID 119419472
N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)oxane-4-carboxamide
CID 75537653
N-[4-[(2,4-dimethoxyphenyl)carbamoyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 2945958
N-(2,6-difluorophenyl)-1-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 110439004
1-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 1234744
1-(4-bromophenyl)-N-(4-methylphenyl)cyclopropane-1-carboxamide
CID 31778353

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide (CID 29134635) is N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)Nc3ccc(Br)cc3)CCOCC2)cc1OC.
What is the InChIKey of N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide?
The InChIKey is LNIGBNUHHCWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-24-17-8-3-14(13-18(17)25-2)20(9-11-26-12-10-20)19(23)22-16-6-4-15(21)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,22,23).
What are the key properties of N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide?
N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide has a molecular weight of 420.30 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 29134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).