N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide

C17H22BrNO3 — CID 124874443

IUPACN-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide
SMILESO=C(CCc1ccccc1Br)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1
InChIInChI=1S/C17H22BrNO3/c18-14-4-2-1-3-12(14)5-8-17(20)19-13-6-7-15-16(11-13)22-10-9-21-15/h1-4,13,15-16H,5-11H2,(H,19,20)/t13-,15-,16-/m1/s1
InChIKeyDYTRTZHJRJBVOZ-FVQBIDKESA-N
MW368.27 g/mol
LogP2.83
Rot. Bonds4

About N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide

N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide (PubChem CID 124874443) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide
PubChem CID124874443
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC NameN-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide
SMILESO=C(CCc1ccccc1Br)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1
InChIInChI=1S/C17H22BrNO3/c18-14-4-2-1-3-12(14)5-8-17(20)19-13-6-7-15-16(11-13)22-10-9-21-15/h1-4,13,15-16H,5-11H2,(H,19,20)/t13-,15-,16-/m1/s1
InChIKeyDYTRTZHJRJBVOZ-FVQBIDKESA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide with MolForge

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Related Compounds

2-(2-bromophenyl)-N-(2-propan-2-yloxan-4-yl)acetamide
CID 122159167
N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide
CID 165477169
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 124877875
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 124760570
3-(2-bromophenyl)-N-hydroxypropanamide
CID 130732789
N-(4-hydroxycyclohexyl)-3-(2-hydroxyphenyl)propanamide
CID 43394595
N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 124877599
N-[2-(aminomethyl)cyclohexyl]-3-(2-bromophenyl)propanamide;hydrochloride
CID 119611792
3-(2-bromophenyl)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55949551
3-(2-aminophenyl)-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 107329607
4-[3-(2-aminophenyl)propanoylamino]cyclohexane-1-carboxamide
CID 107272785
3-(2-aminophenyl)-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 120610600

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide?
The IUPAC name of N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide (CID 124874443) is N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide.
What is the SMILES notation for N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide?
The canonical SMILES for N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide is O=C(CCc1ccccc1Br)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide?
The InChIKey is DYTRTZHJRJBVOZ-FVQBIDKESA-N. The full InChI is InChI=1S/C17H22BrNO3/c18-14-4-2-1-3-12(14)5-8-17(20)19-13-6-7-15-16(11-13)22-10-9-21-15/h1-4,13,15-16H,5-11H2,(H,19,20)/t13-,15-,16-/m1/s1.
What are the key properties of N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide?
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide has a molecular weight of 368.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide is sourced from PubChem (CID 124874443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).