(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone

C22H29N3O3 — CID 59014933

IUPAC(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(NCCN(C)CC)cc3C2)c(O)cc1O
InChIInChI=1S/C22H29N3O3/c1-4-15-11-19(21(27)12-20(15)26)22(28)25-13-16-6-7-18(10-17(16)14-25)23-8-9-24(3)5-2/h6-7,10-12,23,26-27H,4-5,8-9,13-14H2,1-3H3
InChIKeyLLMJSEGXMYVCES-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.18
Rot. Bonds7

About (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone

(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 59014933) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID59014933
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(NCCN(C)CC)cc3C2)c(O)cc1O
InChIInChI=1S/C22H29N3O3/c1-4-15-11-19(21(27)12-20(15)26)22(28)25-13-16-6-7-18(10-17(16)14-25)23-8-9-24(3)5-2/h6-7,10-12,23,26-27H,4-5,8-9,13-14H2,1-3H3
InChIKeyLLMJSEGXMYVCES-UHFFFAOYSA-N
XLogP3.18
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone (CID 59014933) is (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone is CCc1cc(C(=O)N2Cc3ccc(NCCN(C)CC)cc3C2)c(O)cc1O.
What is the InChIKey of (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is LLMJSEGXMYVCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-15-11-19(21(27)12-20(15)26)22(28)25-13-16-6-7-18(10-17(16)14-25)23-8-9-24(3)5-2/h6-7,10-12,23,26-27H,4-5,8-9,13-14H2,1-3H3.
What are the key properties of (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone?
(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 383.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 59014933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).