2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide

C26H34FN5O3 — CID 66880310

IUPAC2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C26H34FN5O3/c1-5-28-10-11-32(24-13-20(19(3)33)7-6-18(24)2)26(35)15-29-14-25(34)30(4)31-16-21-8-9-23(27)12-22(21)17-31/h6-9,12-13,28-29H,5,10-11,14-17H2,1-4H3
InChIKeyVVXLLBJQPPFOJF-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.26
Rot. Bonds11

About 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide

2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide (PubChem CID 66880310) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
PubChem CID66880310
Molecular FormulaC26H34FN5O3
Molecular Weight483.59 g/mol
Exact Mass483.26
IUPAC Name2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide
SMILESCCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(C(C)=O)ccc1C
InChIInChI=1S/C26H34FN5O3/c1-5-28-10-11-32(24-13-20(19(3)33)7-6-18(24)2)26(35)15-29-14-25(34)30(4)31-16-21-8-9-23(27)12-22(21)17-31/h6-9,12-13,28-29H,5,10-11,14-17H2,1-4H3
InChIKeyVVXLLBJQPPFOJF-UHFFFAOYSA-N
XLogP2.26
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide (CID 66880310) is 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide is CCNCCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(C(C)=O)ccc1C.
What is the InChIKey of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is VVXLLBJQPPFOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-5-28-10-11-32(24-13-20(19(3)33)7-6-18(24)2)26(35)15-29-14-25(34)30(4)31-16-21-8-9-23(27)12-22(21)17-31/h6-9,12-13,28-29H,5,10-11,14-17H2,1-4H3.
What are the key properties of 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide?
2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 483.59 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-acetyl-N-[2-(ethylamino)ethyl]-2-methylanilino]-2-oxoethyl]amino]-N-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 66880310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).