1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine

C23H26N2O5 — CID 32555523

IUPAC1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNC[C@H]2COc3ccccc3O2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H26N2O5/c1-15-19(16(2)30-25-15)14-28-21-9-8-17(10-23(21)26-3)11-24-12-18-13-27-20-6-4-5-7-22(20)29-18/h4-10,18,24H,11-14H2,1-3H3/t18-/m0/s1
InChIKeyLCDWBSUZJWNHKS-SFHVURJKSA-N
MW410.47 g/mol
LogP3.81
Rot. Bonds8

About 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine (PubChem CID 32555523) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine
PubChem CID32555523
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNC[C@H]2COc3ccccc3O2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H26N2O5/c1-15-19(16(2)30-25-15)14-28-21-9-8-17(10-23(21)26-3)11-24-12-18-13-27-20-6-4-5-7-22(20)29-18/h4-10,18,24H,11-14H2,1-3H3/t18-/m0/s1
InChIKeyLCDWBSUZJWNHKS-SFHVURJKSA-N
XLogP3.81
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine with MolForge

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 119111431
1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 110878814
cis-(1R,2S)-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]-2-methylcyclohexan-1-amine
CID 30612737
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanol
CID 28782952
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-[2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methylamino]ethyl]-2-methylpropanamide
CID 32665756
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2-methoxy-4-methylphenoxy)methyl]-3,5-dimethyl-1,2-oxazole
CID 71103207
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670
N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)cyclopentan-1-amine
CID 46955142
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine (CID 32555523) is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine is COc1cc(CNC[C@H]2COc3ccccc3O2)ccc1OCc1c(C)noc1C.
What is the InChIKey of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The InChIKey is LCDWBSUZJWNHKS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-19(16(2)30-25-15)14-28-21-9-8-17(10-23(21)26-3)11-24-12-18-13-27-20-6-4-5-7-22(20)29-18/h4-10,18,24H,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine?
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine has a molecular weight of 410.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methyl]methanamine is sourced from PubChem (CID 32555523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).