4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol

C23H29N3OS — CID 44602751

IUPAC4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol
SMILESNc1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H29N3OS/c24-19-9-7-18(8-10-19)16-26-14-12-25(13-15-26)11-3-5-22(27)21-17-28-23-6-2-1-4-20(21)23/h1-2,4,6-10,17,22,27H,3,5,11-16,24H2
InChIKeyXBBVDEZZPUZTHK-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol

4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol (PubChem CID 44602751) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol.

Molecular Properties

Compound Name4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol
PubChem CID44602751
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol
SMILESNc1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H29N3OS/c24-19-9-7-18(8-10-19)16-26-14-12-25(13-15-26)11-3-5-22(27)21-17-28-23-6-2-1-4-20(21)23/h1-2,4,6-10,17,22,27H,3,5,11-16,24H2
InChIKeyXBBVDEZZPUZTHK-UHFFFAOYSA-N
XLogP4.11
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol?
The IUPAC name of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol (CID 44602751) is 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol.
What is the SMILES notation for 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol?
The canonical SMILES for 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol is Nc1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol?
The InChIKey is XBBVDEZZPUZTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c24-19-9-7-18(8-10-19)16-26-14-12-25(13-15-26)11-3-5-22(27)21-17-28-23-6-2-1-4-20(21)23/h1-2,4,6-10,17,22,27H,3,5,11-16,24H2.
What are the key properties of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol?
4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol has a molecular weight of 395.57 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol is sourced from PubChem (CID 44602751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).