1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride

C30H40ClN3OS — CID 44536975

IUPAC1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride
SMILESCl.c1ccc(C(c2cccs2)N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C30H39N3OS.ClH/c1-3-9-27(10-4-1)30(29-11-7-24-35-29)33-21-19-32(20-22-33)25-26-12-14-28(15-13-26)34-23-8-18-31-16-5-2-6-17-31;/h1,3-4,7,9-15,24,30H,2,5-6,8,16-23,25H2;1H
InChIKeyXLEVPHJLJUCYDV-UHFFFAOYSA-N
MW526.19 g/mol
LogP6.33
Rot. Bonds10

About 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride

1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride (PubChem CID 44536975) has the molecular formula C30H40ClN3OS and a molecular weight of 526.19 g/mol. Its IUPAC name is 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride
PubChem CID44536975
Molecular FormulaC30H40ClN3OS
Molecular Weight526.19 g/mol
Exact Mass525.26
IUPAC Name1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride
SMILESCl.c1ccc(C(c2cccs2)N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C30H39N3OS.ClH/c1-3-9-27(10-4-1)30(29-11-7-24-35-29)33-21-19-32(20-22-33)25-26-12-14-28(15-13-26)34-23-8-18-31-16-5-2-6-17-31;/h1,3-4,7,9-15,24,30H,2,5-6,8,16-23,25H2;1H
InChIKeyXLEVPHJLJUCYDV-UHFFFAOYSA-N
XLogP6.33
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.19
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride (CID 44536975) is 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride is Cl.c1ccc(C(c2cccs2)N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is XLEVPHJLJUCYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3OS.ClH/c1-3-9-27(10-4-1)30(29-11-7-24-35-29)33-21-19-32(20-22-33)25-26-12-14-28(15-13-26)34-23-8-18-31-16-5-2-6-17-31;/h1,3-4,7,9-15,24,30H,2,5-6,8,16-23,25H2;1H.
What are the key properties of 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride?
1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 526.19 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl(thiophen-2-yl)methyl]-4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 44536975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).