N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 154891916

IUPACN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc2c(c1)OCCO2)N(C)Cc1cc(C2CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12(14-5-6-17-18(9-14)23-8-7-22-17)21(2)11-15-10-16(20-19-15)13-3-4-13;3-2(4,5)1(6)7/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyYEYSIWCHJJGVEZ-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.88
Rot. Bonds5

About N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154891916) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID154891916
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc2c(c1)OCCO2)N(C)Cc1cc(C2CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12(14-5-6-17-18(9-14)23-8-7-22-17)21(2)11-15-10-16(20-19-15)13-3-4-13;3-2(4,5)1(6)7/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyYEYSIWCHJJGVEZ-UHFFFAOYSA-N
XLogP3.88
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid 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

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 154887169
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 99929254
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
CID 97199449
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622995
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-methylpropanamide
CID 171523613
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56716563
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 131944264
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 95143459
(2S)-2-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]propane-1,2-diamine
CID 104867760

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 154891916) is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid is CC(c1ccc2c(c1)OCCO2)N(C)Cc1cc(C2CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YEYSIWCHJJGVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-12(14-5-6-17-18(9-14)23-8-7-22-17)21(2)11-15-10-16(20-19-15)13-3-4-13;3-2(4,5)1(6)7/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20);(H,6,7).
What are the key properties of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).