phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone

C31H52N2O — CID 69178839

IUPACphenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone
SMILESCC(=CCN1CCN(C(=O)c2ccccc2)CC1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H52N2O/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)20-21-32-22-24-33(25-23-32)31(34)30-18-7-6-8-19-30/h6-8,18-20,26-28H,9-17,21-25H2,1-5H3
InChIKeyISCYQODUPATTTG-UHFFFAOYSA-N
MW468.77 g/mol
LogP7.83
Rot. Bonds15

About phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone

phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone (PubChem CID 69178839) has the molecular formula C31H52N2O and a molecular weight of 468.77 g/mol. Its IUPAC name is phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone
PubChem CID69178839
Molecular FormulaC31H52N2O
Molecular Weight468.77 g/mol
Exact Mass468.41
IUPAC Namephenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone
SMILESCC(=CCN1CCN(C(=O)c2ccccc2)CC1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C31H52N2O/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)20-21-32-22-24-33(25-23-32)31(34)30-18-7-6-8-19-30/h6-8,18-20,26-28H,9-17,21-25H2,1-5H3
InChIKeyISCYQODUPATTTG-UHFFFAOYSA-N
XLogP7.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7,11,15-tetramethylhexadec-2-enyl)isoindole-1,3-dione
CID 175607133
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(4-hex-2-ynylpiperazin-1-yl)-phenylmethanone
CID 4270706

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone (CID 69178839) is phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone is CC(=CCN1CCN(C(=O)c2ccccc2)CC1)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone?
The InChIKey is ISCYQODUPATTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)20-21-32-22-24-33(25-23-32)31(34)30-18-7-6-8-19-30/h6-8,18-20,26-28H,9-17,21-25H2,1-5H3.
What are the key properties of phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone?
phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone has a molecular weight of 468.77 g/mol, XLogP of 7.83, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3,7,11,15-tetramethylhexadec-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).