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

C27H29N3O3 — CID 3021702

IUPAC3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESCOc1ccc(N2CCN(CCc3ccccc3NC3OC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-22-12-10-21(11-13-22)30-18-16-29(17-19-30)15-14-20-6-2-5-9-25(20)28-26-23-7-3-4-8-24(23)27(31)33-26/h2-13,26,28H,14-19H2,1H3
InChIKeyIZKHFYGQPWDHCH-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.34
Rot. Bonds7

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

3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 3021702) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID3021702
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one
SMILESCOc1ccc(N2CCN(CCc3ccccc3NC3OC(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-22-12-10-21(11-13-22)30-18-16-29(17-19-30)15-14-20-6-2-5-9-25(20)28-26-23-7-3-4-8-24(23)27(31)33-26/h2-13,26,28H,14-19H2,1H3
InChIKeyIZKHFYGQPWDHCH-UHFFFAOYSA-N
XLogP4.34
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one (CID 3021702) is 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is COc1ccc(N2CCN(CCc3ccccc3NC3OC(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is IZKHFYGQPWDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-22-12-10-21(11-13-22)30-18-16-29(17-19-30)15-14-20-6-2-5-9-25(20)28-26-23-7-3-4-8-24(23)27(31)33-26/h2-13,26,28H,14-19H2,1H3.
What are the key properties of 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).