N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine

C16H21N3O2 — CID 71848009

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
SMILESCCc1[nH]nc(NCc2cccc3c2OCCCO3)c1C
InChIInChI=1S/C16H21N3O2/c1-3-13-11(2)16(19-18-13)17-10-12-6-4-7-14-15(12)21-9-5-8-20-14/h4,6-7H,3,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyYKPYEBVYMIDATL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.05
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine (PubChem CID 71848009) 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-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
PubChem CID71848009
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
SMILESCCc1[nH]nc(NCc2cccc3c2OCCCO3)c1C
InChIInChI=1S/C16H21N3O2/c1-3-13-11(2)16(19-18-13)17-10-12-6-4-7-14-15(12)21-9-5-8-20-14/h4,6-7H,3,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyYKPYEBVYMIDATL-UHFFFAOYSA-N
XLogP3.05
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
CID 103908992
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133472801
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-3-(methylsulfinylmethyl)aniline
CID 75385428
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
CID 133385463
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine (CID 71848009) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine is CCc1[nH]nc(NCc2cccc3c2OCCCO3)c1C.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine?
The InChIKey is YKPYEBVYMIDATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13-11(2)16(19-18-13)17-10-12-6-4-7-14-15(12)21-9-5-8-20-14/h4,6-7H,3,5,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine has a molecular weight of 287.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 71848009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).