N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

C22H24N2O7 — CID 26416784

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCOc1cc(C[C@H]2CC(CNCc3ccc4c(c3)OCO4)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H24N2O7/c1-25-19-7-14(20(26-2)22-21(19)29-12-30-22)6-16-8-15(24-31-16)10-23-9-13-3-4-17-18(5-13)28-11-27-17/h3-5,7,16,23H,6,8-12H2,1-2H3/t16-/m0/s1
InChIKeyZAFCEKSELPGFSL-INIZCTEOSA-N
MW428.44 g/mol
LogP2.64
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (PubChem CID 26416784) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
PubChem CID26416784
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
SMILESCOc1cc(C[C@H]2CC(CNCc3ccc4c(c3)OCO4)=NO2)c(OC)c2c1OCO2
InChIInChI=1S/C22H24N2O7/c1-25-19-7-14(20(26-2)22-21(19)29-12-30-22)6-16-8-15(24-31-16)10-23-9-13-3-4-17-18(5-13)28-11-27-17/h3-5,7,16,23H,6,8-12H2,1-2H3/t16-/m0/s1
InChIKeyZAFCEKSELPGFSL-INIZCTEOSA-N
XLogP2.64
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine with MolForge

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Related Compounds

1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 26413867
N-[[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 26413684
N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(4-methylphenyl)ethanamine;hydrochloride
CID 90485889
1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 51689207
bis(N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine);oxalic acid
CID 163330821
1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-imidazol-1-ylphenyl)methyl]methanamine
CID 26415471
bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
CID 163330836
N-[[(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 42556317
2-(5-chloro-1H-indol-3-yl)-N-[[5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine
CID 16765827
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416713
5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 16764425
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine (CID 26416784) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is COc1cc(C[C@H]2CC(CNCc3ccc4c(c3)OCO4)=NO2)c(OC)c2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
The InChIKey is ZAFCEKSELPGFSL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-25-19-7-14(20(26-2)22-21(19)29-12-30-22)6-16-8-15(24-31-16)10-23-9-13-3-4-17-18(5-13)28-11-27-17/h3-5,7,16,23H,6,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine has a molecular weight of 428.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(5S)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 26416784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).