N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine

C25H30N4O2 — CID 9268050

IUPACN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
SMILESCCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H30N4O2/c1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23/h3-9,16,18,21,26H,2,10-15,17H2,1H3
InChIKeyCRRUKOOHCCHEID-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.88
Rot. Bonds6

About N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine

N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine (PubChem CID 9268050) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
PubChem CID9268050
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine
SMILESCCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H30N4O2/c1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23/h3-9,16,18,21,26H,2,10-15,17H2,1H3
InChIKeyCRRUKOOHCCHEID-UHFFFAOYSA-N
XLogP3.88
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine (CID 9268050) is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The canonical SMILES for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine is CCN1CCC(NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
The InChIKey is CRRUKOOHCCHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-2-28-12-10-21(11-13-28)26-17-20-18-29(22-6-4-3-5-7-22)27-25(20)19-8-9-23-24(16-19)31-15-14-30-23/h3-9,16,18,21,26H,2,10-15,17H2,1H3.
What are the key properties of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine?
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine has a molecular weight of 418.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methyl]-1-ethylpiperidin-4-amine is sourced from PubChem (CID 9268050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).