N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide

C20H22BrNO3 — CID 100679083

IUPACN-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCBr)cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H22BrNO3/c21-12-15-25-18-8-6-17(7-9-18)22-19(23)20(10-13-24-14-11-20)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,23)
InChIKeyZWIZSGYBRZBMQW-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.15
Rot. Bonds6

About N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide

N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide (PubChem CID 100679083) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide
PubChem CID100679083
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC NameN-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCBr)cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H22BrNO3/c21-12-15-25-18-8-6-17(7-9-18)22-19(23)20(10-13-24-14-11-20)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,23)
InChIKeyZWIZSGYBRZBMQW-UHFFFAOYSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679219
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
N-(4-butan-2-yloxyphenyl)-4-phenyloxane-4-carboxamide
CID 133187943
N-[4-[(2S)-butan-2-yl]oxyphenyl]-4-phenyloxane-4-carboxamide
CID 94646439
N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679341
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 99082650
4-(4-chlorophenyl)-N-[4-(2-ethoxyethoxy)phenyl]oxane-4-carboxamide
CID 100685761
N-[4-[3-(diethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658332
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658314

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide (CID 100679083) is N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide is O=C(Nc1ccc(OCCBr)cc1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide?
The InChIKey is ZWIZSGYBRZBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c21-12-15-25-18-8-6-17(7-9-18)22-19(23)20(10-13-24-14-11-20)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,22,23).
What are the key properties of N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide?
N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 100679083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).