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

C23H30ClN3OS — CID 67083305

IUPAC4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride
SMILESCl.Nc1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H29N3OS.ClH/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;1H
InChIKeyWNQFWNIRZCXULN-UHFFFAOYSA-N
MW432.03 g/mol
LogP4.54
Rot. Bonds7

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

4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride (PubChem CID 67083305) has the molecular formula C23H30ClN3OS and a molecular weight of 432.03 g/mol. Its IUPAC name is 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride
PubChem CID67083305
Molecular FormulaC23H30ClN3OS
Molecular Weight432.03 g/mol
Exact Mass431.18
IUPAC Name4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride
SMILESCl.Nc1ccc(CN2CCN(CCCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C23H29N3OS.ClH/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;1H
InChIKeyWNQFWNIRZCXULN-UHFFFAOYSA-N
XLogP4.54
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 54.54
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;hydrochloride?
The IUPAC name of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride (CID 67083305) is 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride.
What is the SMILES notation for 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride?
The canonical SMILES for 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is WNQFWNIRZCXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS.ClH/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;1H.
What are the key properties of 4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride?
4-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-1-(1-benzothiophen-3-yl)butan-1-ol;hydrochloride has a molecular weight of 432.03 g/mol, XLogP of 4.54, 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;hydrochloride is sourced from PubChem (CID 67083305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).