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

C20H30BrNO2 — CID 60535695

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H30BrNO2/c1-2-3-4-5-6-10-19(23)22-16-20(11-13-24-14-12-20)17-8-7-9-18(21)15-17/h7-9,15H,2-6,10-14,16H2,1H3,(H,22,23)
InChIKeyJYIGCXXEYMUHLD-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.97
Rot. Bonds9

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

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide (PubChem CID 60535695) has the molecular formula C20H30BrNO2 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
PubChem CID60535695
Molecular FormulaC20H30BrNO2
Molecular Weight396.37 g/mol
Exact Mass395.15
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
SMILESCCCCCCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H30BrNO2/c1-2-3-4-5-6-10-19(23)22-16-20(11-13-24-14-12-20)17-8-7-9-18(21)15-17/h7-9,15H,2-6,10-14,16H2,1H3,(H,22,23)
InChIKeyJYIGCXXEYMUHLD-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]pentanamide
CID 112503009
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 55863240
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pentanamide
CID 110479509
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide (CID 60535695) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide is CCCCCCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide?
The InChIKey is JYIGCXXEYMUHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO2/c1-2-3-4-5-6-10-19(23)22-16-20(11-13-24-14-12-20)17-8-7-9-18(21)15-17/h7-9,15H,2-6,10-14,16H2,1H3,(H,22,23).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide has a molecular weight of 396.37 g/mol, XLogP of 4.97, 9 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]octanamide is sourced from PubChem (CID 60535695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).