4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline

C23H28N2 — CID 10640353

IUPAC4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline
SMILESNc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2/c24-23-12-10-20(11-13-23)7-5-2-6-16-25-17-14-22(15-18-25)19-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-19,24H2
InChIKeyMHIBESPZFHTGCC-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.36
Rot. Bonds5

About 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline

4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline (PubChem CID 10640353) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline.

Molecular Properties

Compound Name4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline
PubChem CID10640353
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline
SMILESNc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2/c24-23-12-10-20(11-13-23)7-5-2-6-16-25-17-14-22(15-18-25)19-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-19,24H2
InChIKeyMHIBESPZFHTGCC-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline?
The IUPAC name of 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline (CID 10640353) is 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline.
What is the SMILES notation for 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline?
The canonical SMILES for 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline is Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline?
The InChIKey is MHIBESPZFHTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c24-23-12-10-20(11-13-23)7-5-2-6-16-25-17-14-22(15-18-25)19-21-8-3-1-4-9-21/h1,3-4,8-13,22H,2,6,14-19,24H2.
What are the key properties of 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline?
4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline has a molecular weight of 332.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]aniline is sourced from PubChem (CID 10640353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).