N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide

C22H26BrNO2 — CID 60526265

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H26BrNO2/c23-20-10-5-9-19(16-20)22(12-14-26-15-13-22)17-24-21(25)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16H,4,8,11-15,17H2,(H,24,25)
InChIKeyGQOGHENLBPQRMR-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.64
Rot. Bonds7

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide (PubChem CID 60526265) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
PubChem CID60526265
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C22H26BrNO2/c23-20-10-5-9-19(16-20)22(12-14-26-15-13-22)17-24-21(25)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16H,4,8,11-15,17H2,(H,24,25)
InChIKeyGQOGHENLBPQRMR-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 55889380
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60524701
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
N-[(4-phenyloxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806730
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 27448950

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide (CID 60526265) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide?
The InChIKey is GQOGHENLBPQRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c23-20-10-5-9-19(16-20)22(12-14-26-15-13-22)17-24-21(25)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16H,4,8,11-15,17H2,(H,24,25).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide has a molecular weight of 416.36 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 60526265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).