3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide

C22H31N5O3 — CID 125014770

IUPAC3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cnccn3)C2)c1
InChIInChI=1S/C22H31N5O3/c1-25(2)12-13-30-19-7-4-6-18(14-19)21(28)26(3)16-22(29)8-5-11-27(17-22)20-15-23-9-10-24-20/h4,6-7,9-10,14-15,29H,5,8,11-13,16-17H2,1-3H3/t22-/m1/s1
InChIKeyWOUQOUXMNFMOGC-JOCHJYFZSA-N
MW413.52 g/mol
LogP1.52
Rot. Bonds8

About 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide

3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide (PubChem CID 125014770) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
PubChem CID125014770
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide
SMILESCN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cnccn3)C2)c1
InChIInChI=1S/C22H31N5O3/c1-25(2)12-13-30-19-7-4-6-18(14-19)21(28)26(3)16-22(29)8-5-11-27(17-22)20-15-23-9-10-24-20/h4,6-7,9-10,14-15,29H,5,8,11-13,16-17H2,1-3H3/t22-/m1/s1
InChIKeyWOUQOUXMNFMOGC-JOCHJYFZSA-N
XLogP1.52
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide (CID 125014770) is 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide is CN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cnccn3)C2)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?
The InChIKey is WOUQOUXMNFMOGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-25(2)12-13-30-19-7-4-6-18(14-19)21(28)26(3)16-22(29)8-5-11-27(17-22)20-15-23-9-10-24-20/h4,6-7,9-10,14-15,29H,5,8,11-13,16-17H2,1-3H3/t22-/m1/s1.
What are the key properties of 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide?
3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]-N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 125014770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).