N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C26H29F3N4O5 — CID 170355683

IUPACN'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)CCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3.C2HF3O2/c1-28(13-12-25)16-17-6-8-18(9-7-17)26-21-11-10-20(27-24(21)29-2)19-4-3-5-22-23(19)31-15-14-30-22;3-2(4,5)1(6)7/h3-11,26H,12-16,25H2,1-2H3;(H,6,7)
InChIKeyCLTSXEKKVJJRKR-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.30
Rot. Bonds8

About N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 170355683) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID170355683
Molecular FormulaC26H29F3N4O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC NameN'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)CCN)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O3.C2HF3O2/c1-28(13-12-25)16-17-6-8-18(9-7-17)26-21-11-10-20(27-24(21)29-2)19-4-3-5-22-23(19)31-15-14-30-22;3-2(4,5)1(6)7/h3-11,26H,12-16,25H2,1-2H3;(H,6,7)
InChIKeyCLTSXEKKVJJRKR-UHFFFAOYSA-N
XLogP4.30
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 170355683) is N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)CCN)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CLTSXEKKVJJRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.C2HF3O2/c1-28(13-12-25)16-17-6-8-18(9-7-17)26-21-11-10-20(27-24(21)29-2)19-4-3-5-22-23(19)31-15-14-30-22;3-2(4,5)1(6)7/h3-11,26H,12-16,25H2,1-2H3;(H,6,7).
What are the key properties of N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 534.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]methyl]-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170355683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).