1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone

C31H35N3O3 — CID 118757257

IUPAC1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
SMILESCOCCN(Cc1cccnc1)C(Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C31H35N3O3/c1-36-19-18-34(23-25-10-7-15-32-22-25)28(20-24-8-3-2-4-9-24)26-13-16-33(17-14-26)31(35)30-21-27-11-5-6-12-29(27)37-30/h2-12,15,21-22,26,28H,13-14,16-20,23H2,1H3
InChIKeyQUCRILXKPASDKF-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.44
Rot. Bonds10

About 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone

1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone (PubChem CID 118757257) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
PubChem CID118757257
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
SMILESCOCCN(Cc1cccnc1)C(Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C31H35N3O3/c1-36-19-18-34(23-25-10-7-15-32-22-25)28(20-24-8-3-2-4-9-24)26-13-16-33(17-14-26)31(35)30-21-27-11-5-6-12-29(27)37-30/h2-12,15,21-22,26,28H,13-14,16-20,23H2,1H3
InChIKeyQUCRILXKPASDKF-UHFFFAOYSA-N
XLogP5.44
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone (CID 118757257) is 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone is COCCN(Cc1cccnc1)C(Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone?
The InChIKey is QUCRILXKPASDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-36-19-18-34(23-25-10-7-15-32-22-25)28(20-24-8-3-2-4-9-24)26-13-16-33(17-14-26)31(35)30-21-27-11-5-6-12-29(27)37-30/h2-12,15,21-22,26,28H,13-14,16-20,23H2,1H3.
What are the key properties of 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone?
1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[1-[2-methoxyethyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118757257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).