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

C24H30N2O7 — CID 42556317

IUPACN-[[(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
SMILESCOc1ccc(CCNCC2=NO[C@H](Cc3cc4c(c(OC)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)10-16-11-21-23(32-14-31-21)24(30-4)22(16)29-3/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m1/s1
InChIKeyHYYDNWAJNXXMGA-GOSISDBHSA-N
MW458.51 g/mol
LogP2.97
Rot. Bonds11

About 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

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 (PubChem CID 42556317) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID42556317
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC NameN-[[(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
SMILESCOc1ccc(CCNCC2=NO[C@H](Cc3cc4c(c(OC)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)10-16-11-21-23(32-14-31-21)24(30-4)22(16)29-3/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m1/s1
InChIKeyHYYDNWAJNXXMGA-GOSISDBHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCNCC2=NO[C@H](Cc3cc4c(c(OC)c3OC)OCO4)C2)cc1OC.
What is the InChIKey of 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?
The InChIKey is HYYDNWAJNXXMGA-GOSISDBHSA-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)10-16-11-21-23(32-14-31-21)24(30-4)22(16)29-3/h5-6,9,11,18,25H,7-8,10,12-14H2,1-4H3/t18-/m1/s1.
What are the key properties of 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?
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 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-[[(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 is sourced from PubChem (CID 42556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).