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

C24H30N2O7 — CID 26413684

IUPACN-[[(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
SMILESCOc1ccc(CCNCC2=NO[C@@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC
InChIInChI=1S/C24H30N2O7/c1-27-19-6-5-15(9-20(19)28-2)7-8-25-13-17-12-18(33-26-17)10-16-11-21(29-3)23-24(22(16)30-4)32-14-31-23/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m0/s1
InChIKeyGAAJKEBFGWVDNP-SFHVURJKSA-N
MW458.51 g/mol
LogP2.97
Rot. Bonds11

About 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

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 (PubChem CID 26413684) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID26413684
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC NameN-[[(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
SMILESCOc1ccc(CCNCC2=NO[C@@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC
InChIInChI=1S/C24H30N2O7/c1-27-19-6-5-15(9-20(19)28-2)7-8-25-13-17-12-18(33-26-17)10-16-11-21(29-3)23-24(22(16)30-4)32-14-31-23/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m0/s1
InChIKeyGAAJKEBFGWVDNP-SFHVURJKSA-N
XLogP2.97
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-(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
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
2-(5-chloro-1H-indol-3-yl)-N-[[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]ethanamine
CID 26414605
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
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
5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 16764425
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-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCNCC2=NO[C@@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC.
What is the InChIKey of 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?
The InChIKey is GAAJKEBFGWVDNP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-27-19-6-5-15(9-20(19)28-2)7-8-25-13-17-12-18(33-26-17)10-16-11-21(29-3)23-24(22(16)30-4)32-14-31-23/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.51 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26413684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).