1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine

C26H37N3O — CID 10787575

IUPAC1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3)c2)CC1
InChIInChI=1S/C26H37N3O/c1-22(2)30-26-12-5-4-11-25(26)29-17-15-28(16-18-29)21-24-10-8-9-23(19-24)20-27-13-6-3-7-14-27/h4-5,8-12,19,22H,3,6-7,13-18,20-21H2,1-2H3
InChIKeyIOOQIYLBXKDKDD-UHFFFAOYSA-N
MW407.60 g/mol
LogP4.78
Rot. Bonds7

About 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine

1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine (PubChem CID 10787575) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine
PubChem CID10787575
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3)c2)CC1
InChIInChI=1S/C26H37N3O/c1-22(2)30-26-12-5-4-11-25(26)29-17-15-28(16-18-29)21-24-10-8-9-23(19-24)20-27-13-6-3-7-14-27/h4-5,8-12,19,22H,3,6-7,13-18,20-21H2,1-2H3
InChIKeyIOOQIYLBXKDKDD-UHFFFAOYSA-N
XLogP4.78
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The IUPAC name of 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine (CID 10787575) is 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine.
What is the SMILES notation for 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The canonical SMILES for 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine is CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3)c2)CC1.
What is the InChIKey of 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine?
The InChIKey is IOOQIYLBXKDKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-22(2)30-26-12-5-4-11-25(26)29-17-15-28(16-18-29)21-24-10-8-9-23(19-24)20-27-13-6-3-7-14-27/h4-5,8-12,19,22H,3,6-7,13-18,20-21H2,1-2H3.
What are the key properties of 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine?
1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine has a molecular weight of 407.60 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-4-(2-propan-2-yloxyphenyl)piperazine is sourced from PubChem (CID 10787575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).