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

C16H21N3O2 — CID 65200228

IUPACN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)c1ccn(C)n1
InChIInChI=1S/C16H21N3O2/c1-3-17-16(13-7-8-19(2)18-13)12-5-6-14-15(11-12)21-10-4-9-20-14/h5-8,11,16-17H,3-4,9-10H2,1-2H3
InChIKeyRAECWNAOOUQRCI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.28
Rot. Bonds4

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

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 65200228) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID65200228
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)c1ccn(C)n1
InChIInChI=1S/C16H21N3O2/c1-3-17-16(13-7-8-19(2)18-13)12-5-6-14-15(11-12)21-10-4-9-20-14/h5-8,11,16-17H,3-4,9-10H2,1-2H3
InChIKeyRAECWNAOOUQRCI-UHFFFAOYSA-N
XLogP2.28
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 65200423
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
CID 63990205
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[(5-bromothiophen-3-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135400
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974922
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
CID 105141112
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methyl]ethanamine
CID 105141158
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 65200228) is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCCO2)c1ccn(C)n1.
What is the InChIKey of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is RAECWNAOOUQRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-17-16(13-7-8-19(2)18-13)12-5-6-14-15(11-12)21-10-4-9-20-14/h5-8,11,16-17H,3-4,9-10H2,1-2H3.
What are the key properties of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 65200228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).