1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione

C43H53N5O2 — CID 67835959

IUPAC1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O2.C21H28N2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18;1-3-9-20(10-4-1)11-7-8-14-22-15-17-23(18-16-22)19-21-12-5-2-6-13-21/h1-5,8-11H,6-7,12-17H2;1-6,9-10,12-13H,7-8,11,14-19H2
InChIKeyIIZCWFOGYKAWED-UHFFFAOYSA-N
MW671.93 g/mol
LogP6.71
Rot. Bonds13

About 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione

1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 67835959) has the molecular formula C43H53N5O2 and a molecular weight of 671.93 g/mol. Its IUPAC name is 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID67835959
Molecular FormulaC43H53N5O2
Molecular Weight671.93 g/mol
Exact Mass671.42
IUPAC Name1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O2.C21H28N2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18;1-3-9-20(10-4-1)11-7-8-14-22-15-17-23(18-16-22)19-21-12-5-2-6-13-21/h1-5,8-11H,6-7,12-17H2;1-6,9-10,12-13H,7-8,11,14-19H2
InChIKeyIIZCWFOGYKAWED-UHFFFAOYSA-N
XLogP6.71
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 67833361

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 67835959) is 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is IIZCWFOGYKAWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C21H28N2/c26-21-19-10-4-5-11-20(19)22(27)25(21)13-7-6-12-23-14-16-24(17-15-23)18-8-2-1-3-9-18;1-3-9-20(10-4-1)11-7-8-14-22-15-17-23(18-16-22)19-21-12-5-2-6-13-21/h1-5,8-11H,6-7,12-17H2;1-6,9-10,12-13H,7-8,11,14-19H2.
What are the key properties of 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione?
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 671.93 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 67835959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).