3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one

C27H29N3O2 — CID 3021705

IUPAC3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESCc1ccccc1N1CCN(CCc2ccccc2NC2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H29N3O2/c1-20-8-2-7-13-25(20)30-18-16-29(17-19-30)15-14-21-9-3-6-12-24(21)28-26-22-10-4-5-11-23(22)27(31)32-26/h2-13,26,28H,14-19H2,1H3
InChIKeyFGTKAMAKBPKOGI-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.64
Rot. Bonds6

About 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one

3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 3021705) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID3021705
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESCc1ccccc1N1CCN(CCc2ccccc2NC2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C27H29N3O2/c1-20-8-2-7-13-25(20)30-18-16-29(17-19-30)15-14-21-9-3-6-12-24(21)28-26-22-10-4-5-11-23(22)27(31)32-26/h2-13,26,28H,14-19H2,1H3
InChIKeyFGTKAMAKBPKOGI-UHFFFAOYSA-N
XLogP4.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (CID 3021705) is 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is Cc1ccccc1N1CCN(CCc2ccccc2NC2OC(=O)c3ccccc32)CC1.
What is the InChIKey of 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is FGTKAMAKBPKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-8-2-7-13-25(20)30-18-16-29(17-19-30)15-14-21-9-3-6-12-24(21)28-26-22-10-4-5-11-23(22)27(31)32-26/h2-13,26,28H,14-19H2,1H3.
What are the key properties of 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 427.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3021705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).