1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride

C21H31Cl2N3O — CID 67609481

IUPAC1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride
SMILESCCCOc1ccc(-c2cccc(N3CCNCC3)n2)cc1C(C)C.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-4-14-25-20-9-8-17(15-18(20)16(2)3)19-6-5-7-21(23-19)24-12-10-22-11-13-24;;/h5-9,15-16,22H,4,10-14H2,1-3H3;2*1H
InChIKeyYVTQHWURWUNZPM-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.91
Rot. Bonds6

About 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride

1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride (PubChem CID 67609481) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride
PubChem CID67609481
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride
SMILESCCCOc1ccc(-c2cccc(N3CCNCC3)n2)cc1C(C)C.Cl.Cl
InChIInChI=1S/C21H29N3O.2ClH/c1-4-14-25-20-9-8-17(15-18(20)16(2)3)19-6-5-7-21(23-19)24-12-10-22-11-13-24;;/h5-9,15-16,22H,4,10-14H2,1-3H3;2*1H
InChIKeyYVTQHWURWUNZPM-UHFFFAOYSA-N
XLogP4.91
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride?
The IUPAC name of 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride (CID 67609481) is 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride is CCCOc1ccc(-c2cccc(N3CCNCC3)n2)cc1C(C)C.Cl.Cl.
What is the InChIKey of 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride?
The InChIKey is YVTQHWURWUNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.2ClH/c1-4-14-25-20-9-8-17(15-18(20)16(2)3)19-6-5-7-21(23-19)24-12-10-22-11-13-24;;/h5-9,15-16,22H,4,10-14H2,1-3H3;2*1H.
What are the key properties of 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride?
1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride has a molecular weight of 412.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-propan-2-yl-4-propoxyphenyl)-2-pyridinyl]piperazine;dihydrochloride is sourced from PubChem (CID 67609481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).