1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone

C26H28N2O2 — CID 158579110

IUPAC1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone
SMILESCCCc1cccc(CC(=O)c2cccc(C(=O)Cc3cccc(CCN)c3)n2)c1
InChIInChI=1S/C26H28N2O2/c1-2-6-19-7-3-9-21(15-19)17-25(29)23-11-5-12-24(28-23)26(30)18-22-10-4-8-20(16-22)13-14-27/h3-5,7-12,15-16H,2,6,13-14,17-18,27H2,1H3
InChIKeyCGUAQZMSOCPQRU-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.39
Rot. Bonds10

About 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone

1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone (PubChem CID 158579110) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone.

Molecular Properties

Compound Name1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone
PubChem CID158579110
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone
SMILESCCCc1cccc(CC(=O)c2cccc(C(=O)Cc3cccc(CCN)c3)n2)c1
InChIInChI=1S/C26H28N2O2/c1-2-6-19-7-3-9-21(15-19)17-25(29)23-11-5-12-24(28-23)26(30)18-22-10-4-8-20(16-22)13-14-27/h3-5,7-12,15-16H,2,6,13-14,17-18,27H2,1H3
InChIKeyCGUAQZMSOCPQRU-UHFFFAOYSA-N
XLogP4.39
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone?
The IUPAC name of 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone (CID 158579110) is 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone.
What is the SMILES notation for 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone?
The canonical SMILES for 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone is CCCc1cccc(CC(=O)c2cccc(C(=O)Cc3cccc(CCN)c3)n2)c1.
What is the InChIKey of 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone?
The InChIKey is CGUAQZMSOCPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-6-19-7-3-9-21(15-19)17-25(29)23-11-5-12-24(28-23)26(30)18-22-10-4-8-20(16-22)13-14-27/h3-5,7-12,15-16H,2,6,13-14,17-18,27H2,1H3.
What are the key properties of 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone?
1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone has a molecular weight of 400.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[3-(2-aminoethyl)phenyl]acetyl]-2-pyridinyl]-2-(3-propylphenyl)ethanone is sourced from PubChem (CID 158579110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).