[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone

C26H26N2O2 — CID 57398684

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone
SMILESCc1ccccc1C#Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)o1
InChIInChI=1S/C26H26N2O2/c1-19-5-2-3-7-21(19)9-10-24-11-12-25(30-24)26(29)28-15-13-22(14-16-28)23-8-4-6-20(17-23)18-27/h2-8,11-12,17,22H,13-16,18,27H2,1H3
InChIKeyWRPZVFJUGKFRRQ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.47
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone (PubChem CID 57398684) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone
PubChem CID57398684
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone
SMILESCc1ccccc1C#Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)o1
InChIInChI=1S/C26H26N2O2/c1-19-5-2-3-7-21(19)9-10-24-11-12-25(30-24)26(29)28-15-13-22(14-16-28)23-8-4-6-20(17-23)18-27/h2-8,11-12,17,22H,13-16,18,27H2,1H3
InChIKeyWRPZVFJUGKFRRQ-UHFFFAOYSA-N
XLogP4.47
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone (CID 57398684) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone is Cc1ccccc1C#Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)o1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone?
The InChIKey is WRPZVFJUGKFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-19-5-2-3-7-21(19)9-10-24-11-12-25(30-24)26(29)28-15-13-22(14-16-28)23-8-4-6-20(17-23)18-27/h2-8,11-12,17,22H,13-16,18,27H2,1H3.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone has a molecular weight of 398.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(2-methylphenyl)ethynyl]furan-2-yl]methanone is sourced from PubChem (CID 57398684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).