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

C23H28BrNO4 — CID 60524869

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)cc1OCC
InChIInChI=1S/C23H28BrNO4/c1-3-28-20-9-8-17(14-21(20)29-4-2)22(26)25-16-23(10-12-27-13-11-23)18-6-5-7-19(24)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,25,26)
InChIKeyRUHLDRGLQZMUDJ-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.72
Rot. Bonds8

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

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide (PubChem CID 60524869) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
PubChem CID60524869
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)cc1OCC
InChIInChI=1S/C23H28BrNO4/c1-3-28-20-9-8-17(14-21(20)29-4-2)22(26)25-16-23(10-12-27-13-11-23)18-6-5-7-19(24)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,25,26)
InChIKeyRUHLDRGLQZMUDJ-UHFFFAOYSA-N
XLogP4.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methylsulfonylbenzamide
CID 55889890
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 55863240
3-bromo-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449390
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55888749
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide (CID 60524869) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)cc1OCC.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide?
The InChIKey is RUHLDRGLQZMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-3-28-20-9-8-17(14-21(20)29-4-2)22(26)25-16-23(10-12-27-13-11-23)18-6-5-7-19(24)15-18/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,25,26).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide has a molecular weight of 462.38 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 60524869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).