1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid

C22H27NO9 — CID 2853703

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO5.C2H2O4/c1-13(20-12-25-15-7-5-6-8-16(15)26-20)21-11-14-9-18(23-3)19(24-4)10-17(14)22-2;3-1(4)2(5)6/h5-10,13,20-21H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWLGKMJZHXDUWER-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.19
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 2853703) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID2853703
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1cc(OC)c(OC)cc1CNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO5.C2H2O4/c1-13(20-12-25-15-7-5-6-8-16(15)26-20)21-11-14-9-18(23-3)19(24-4)10-17(14)22-2;3-1(4)2(5)6/h5-10,13,20-21H,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWLGKMJZHXDUWER-UHFFFAOYSA-N
XLogP2.19
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 1114583
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
CID 75365374
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxy-4-propoxybenzamide
CID 7431196
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxy-4-propoxybenzamide
CID 3135712
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
CID 53351720
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
4-butoxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117730
4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117731
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
CID 823283

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid (CID 2853703) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid is COc1cc(OC)c(OC)cc1CNC(C)C1COc2ccccc2O1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is WLGKMJZHXDUWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5.C2H2O4/c1-13(20-12-25-15-7-5-6-8-16(15)26-20)21-11-14-9-18(23-3)19(24-4)10-17(14)22-2;3-1(4)2(5)6/h5-10,13,20-21H,11-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 449.46 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 2853703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).