N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine

C23H27N3O3 — CID 119163929

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C23H27N3O3/c1-17-5-3-6-20(13-17)27-12-9-24-15-19-16-26(2)25-23(19)18-7-8-21-22(14-18)29-11-4-10-28-21/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3
InChIKeyUELHXKTZIYVKTL-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.73
Rot. Bonds7

About N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 119163929) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID119163929
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C23H27N3O3/c1-17-5-3-6-20(13-17)27-12-9-24-15-19-16-26(2)25-23(19)18-7-8-21-22(14-18)29-11-4-10-28-21/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3
InChIKeyUELHXKTZIYVKTL-UHFFFAOYSA-N
XLogP3.73
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-3-pyridin-3-yloxypropan-1-amine
CID 42098862
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 38050801
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
CID 126771271
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
CID 119108528
2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine
CID 126795379
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4-[(dimethylamino)methyl]pyridin-2-amine
CID 126773169

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine (CID 119163929) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is UELHXKTZIYVKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17-5-3-6-20(13-17)27-12-9-24-15-19-16-26(2)25-23(19)18-7-8-21-22(14-18)29-11-4-10-28-21/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 393.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 119163929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).