1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol

C23H28N2O — CID 10760169

IUPAC1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(CCC#Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-19-5-7-21(8-6-19)18-23(26)13-16-25(17-14-23)15-3-2-4-20-9-11-22(24)12-10-20/h5-12,26H,3,13-18,24H2,1H3
InChIKeyGYXQIQUDONKGID-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.39
Rot. Bonds4

About 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol

1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol (PubChem CID 10760169) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
PubChem CID10760169
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol
SMILESCc1ccc(CC2(O)CCN(CCC#Cc3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O/c1-19-5-7-21(8-6-19)18-23(26)13-16-25(17-14-23)15-3-2-4-20-9-11-22(24)12-10-20/h5-12,26H,3,13-18,24H2,1H3
InChIKeyGYXQIQUDONKGID-UHFFFAOYSA-N
XLogP3.39
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol (CID 10760169) is 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol is Cc1ccc(CC2(O)CCN(CCC#Cc3ccc(N)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
The InChIKey is GYXQIQUDONKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-19-5-7-21(8-6-19)18-23(26)13-16-25(17-14-23)15-3-2-4-20-9-11-22(24)12-10-20/h5-12,26H,3,13-18,24H2,1H3.
What are the key properties of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol?
1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol has a molecular weight of 348.49 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-methylphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 10760169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).