1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one

C39H46N4O — CID 174487424

IUPAC1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
SMILESO=C(CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1)CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H46N4O/c44-39(19-23-42-25-21-40-29-37(42)27-31-11-15-35(16-12-31)33-7-3-1-4-8-33)20-24-43-26-22-41-30-38(43)28-32-13-17-36(18-14-32)34-9-5-2-6-10-34/h1-18,37-38,40-41H,19-30H2
InChIKeyUFLOHPYPDBPVTE-UHFFFAOYSA-N
MW586.82 g/mol
LogP5.70
Rot. Bonds12

About 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one

1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one (PubChem CID 174487424) has the molecular formula C39H46N4O and a molecular weight of 586.82 g/mol. Its IUPAC name is 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
PubChem CID174487424
Molecular FormulaC39H46N4O
Molecular Weight586.82 g/mol
Exact Mass586.37
IUPAC Name1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one
SMILESO=C(CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1)CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H46N4O/c44-39(19-23-42-25-21-40-29-37(42)27-31-11-15-35(16-12-31)33-7-3-1-4-8-33)20-24-43-26-22-41-30-38(43)28-32-13-17-36(18-14-32)34-9-5-2-6-10-34/h1-18,37-38,40-41H,19-30H2
InChIKeyUFLOHPYPDBPVTE-UHFFFAOYSA-N
XLogP5.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
2-benzyl-1-(3-fluoropropyl)piperazine
CID 81114655
2-benzyl-1-(2-methylsulfonylethyl)piperazine
CID 64846831
4-[2-(2-benzylpiperazin-1-yl)ethyl]morpholine
CID 82250577
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
CID 18440347
1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine
CID 142781333
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
2-benzyl-1-(2-ethoxyethyl)piperazine
CID 64845833
4-[[1-(2-bromophenyl)piperazin-2-yl]methyl]benzoic acid
CID 126662090
2-benzyl-1-(2-phenylethyl)-1,4-diazepane
CID 82251349
4-[4-(2-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carboxylic acid
CID 175919223

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one (CID 174487424) is 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one is O=C(CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1)CCN1CCNCC1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one?
The InChIKey is UFLOHPYPDBPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O/c44-39(19-23-42-25-21-40-29-37(42)27-31-11-15-35(16-12-31)33-7-3-1-4-8-33)20-24-43-26-22-41-30-38(43)28-32-13-17-36(18-14-32)34-9-5-2-6-10-34/h1-18,37-38,40-41H,19-30H2.
What are the key properties of 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one?
1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one has a molecular weight of 586.82 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-[(4-phenylphenyl)methyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).