2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde

C23H30N2OS — CID 126748173

IUPAC2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde
SMILESCC(C)(C)Sc1cccc(N2CCN(Cc3ccccc3)CC2)c1CC=O
InChIInChI=1S/C23H30N2OS/c1-23(2,3)27-22-11-7-10-21(20(22)12-17-26)25-15-13-24(14-16-25)18-19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3
InChIKeyBKTNMVLPECJTIL-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.64
Rot. Bonds6

About 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde

2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde (PubChem CID 126748173) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde
PubChem CID126748173
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde
SMILESCC(C)(C)Sc1cccc(N2CCN(Cc3ccccc3)CC2)c1CC=O
InChIInChI=1S/C23H30N2OS/c1-23(2,3)27-22-11-7-10-21(20(22)12-17-26)25-15-13-24(14-16-25)18-19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3
InChIKeyBKTNMVLPECJTIL-UHFFFAOYSA-N
XLogP4.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
2-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]ethanamine
CID 95506080
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine
CID 145282798
1-benzyl-4-(2-butan-2-ylphenyl)piperazine
CID 143140326
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-benzyl-4-tert-butylpiperazine
CID 3591937
azane;2-(4-benzylpiperazin-1-yl)-6-fluorobenzoic acid
CID 174394059
1-benzyl-4-methylpiperazine;formic acid
CID 54605116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde (CID 126748173) is 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde is CC(C)(C)Sc1cccc(N2CCN(Cc3ccccc3)CC2)c1CC=O.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde?
The InChIKey is BKTNMVLPECJTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-23(2,3)27-22-11-7-10-21(20(22)12-17-26)25-15-13-24(14-16-25)18-19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde?
2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde has a molecular weight of 382.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-6-tert-butylsulfanylphenyl]acetaldehyde is sourced from PubChem (CID 126748173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).