1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone

C28H35N3O3 — CID 45269797

IUPAC1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone
SMILESCCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C28H35N3O3/c1-2-12-30(23-10-11-24-21(19-23)7-5-8-25(24)32)16-13-29-14-17-31(18-15-29)28(33)27-20-22-6-3-4-9-26(22)34-27/h3-9,20,23,32H,2,10-19H2,1H3
InChIKeyBEZQDVRSAHYQKR-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.17
Rot. Bonds7

About 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone

1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone (PubChem CID 45269797) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone
PubChem CID45269797
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone
SMILESCCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C28H35N3O3/c1-2-12-30(23-10-11-24-21(19-23)7-5-8-25(24)32)16-13-29-14-17-31(18-15-29)28(33)27-20-22-6-3-4-9-26(22)34-27/h3-9,20,23,32H,2,10-19H2,1H3
InChIKeyBEZQDVRSAHYQKR-UHFFFAOYSA-N
XLogP4.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone (CID 45269797) is 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone is CCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)C1CCc2c(O)cccc2C1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone?
The InChIKey is BEZQDVRSAHYQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-2-12-30(23-10-11-24-21(19-23)7-5-8-25(24)32)16-13-29-14-17-31(18-15-29)28(33)27-20-22-6-3-4-9-26(22)34-27/h3-9,20,23,32H,2,10-19H2,1H3.
What are the key properties of 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone?
1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone has a molecular weight of 461.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45269797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).