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

C16H21N3O2 — CID 103908992

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H21N3O2/c1-3-13-14(11-19(2)18-13)17-10-12-6-4-7-15-16(12)21-9-5-8-20-15/h4,6-7,11,17H,3,5,8-10H2,1-2H3
InChIKeySQFZMNBBWSASQP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds4

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine (PubChem CID 103908992) 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)-3-ethyl-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
PubChem CID103908992
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
SMILESCCc1nn(C)cc1NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H21N3O2/c1-3-13-14(11-19(2)18-13)17-10-12-6-4-7-15-16(12)21-9-5-8-20-15/h4,6-7,11,17H,3,5,8-10H2,1-2H3
InChIKeySQFZMNBBWSASQP-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909171
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-ethyl-4-methyl-1H-pyrazol-3-amine
CID 71848009
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
3-ethyl-1-methyl-N-[(1-methylindol-3-yl)methyl]pyrazol-4-amine
CID 107462367
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107463393
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237375
2-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107463376
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)-3,4-dimethylaniline
CID 43583469

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine (CID 103908992) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine is CCc1nn(C)cc1NCc1cccc2c1OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine?
The InChIKey is SQFZMNBBWSASQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13-14(11-19(2)18-13)17-10-12-6-4-7-15-16(12)21-9-5-8-20-15/h4,6-7,11,17H,3,5,8-10H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine has a molecular weight of 287.36 g/mol, XLogP of 2.76, 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-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine is sourced from PubChem (CID 103908992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).