1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine

C13H18N2O — CID 175818240

IUPAC1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine
SMILES[2H]C1COc2cc(N3CCNCC3)ccc2C1
InChIInChI=1S/C13H18N2O/c1-2-11-3-4-12(10-13(11)16-9-1)15-7-5-14-6-8-15/h3-4,10,14H,1-2,5-9H2/i1D
InChIKeyXMZSYDYAFIJGOA-MICDWDOJSA-N
MW219.31 g/mol
LogP1.42
Rot. Bonds1

About 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine

1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine (PubChem CID 175818240) has the molecular formula C13H18N2O and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine.

Molecular Properties

Compound Name1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine
PubChem CID175818240
Molecular FormulaC13H18N2O
Molecular Weight219.31 g/mol
Exact Mass219.15
IUPAC Name1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine
SMILES[2H]C1COc2cc(N3CCNCC3)ccc2C1
InChIInChI=1S/C13H18N2O/c1-2-11-3-4-12(10-13(11)16-9-1)15-7-5-14-6-8-15/h3-4,10,14H,1-2,5-9H2/i1D
InChIKeyXMZSYDYAFIJGOA-MICDWDOJSA-N
XLogP1.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine?
The IUPAC name of 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine (CID 175818240) is 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine.
What is the SMILES notation for 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine?
The canonical SMILES for 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine is [2H]C1COc2cc(N3CCNCC3)ccc2C1.
What is the InChIKey of 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine?
The InChIKey is XMZSYDYAFIJGOA-MICDWDOJSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-11-3-4-12(10-13(11)16-9-1)15-7-5-14-6-8-15/h3-4,10,14H,1-2,5-9H2/i1D.
What are the key properties of 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine?
1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine has a molecular weight of 219.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine is sourced from PubChem (CID 175818240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).