2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide

C27H35FN4O3 — CID 58135162

IUPAC2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(C(C)=O)cc1C
InChIInChI=1S/C27H35FN4O3/c1-5-6-7-12-29-26(34)17-31(25-11-9-21(20(3)33)13-19(25)2)18-27(35)30(4)32-15-22-8-10-24(28)14-23(22)16-32/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,29,34)
InChIKeyAMAPBNAXFCGJMK-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.84
Rot. Bonds11

About 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide

2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide (PubChem CID 58135162) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide
PubChem CID58135162
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(C(C)=O)cc1C
InChIInChI=1S/C27H35FN4O3/c1-5-6-7-12-29-26(34)17-31(25-11-9-21(20(3)33)13-19(25)2)18-27(35)30(4)32-15-22-8-10-24(28)14-23(22)16-32/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,29,34)
InChIKeyAMAPBNAXFCGJMK-UHFFFAOYSA-N
XLogP3.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide?
The IUPAC name of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide (CID 58135162) is 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide.
What is the SMILES notation for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide?
The canonical SMILES for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(C(C)=O)cc1C.
What is the InChIKey of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide?
The InChIKey is AMAPBNAXFCGJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-5-6-7-12-29-26(34)17-31(25-11-9-21(20(3)33)13-19(25)2)18-27(35)30(4)32-15-22-8-10-24(28)14-23(22)16-32/h8-11,13-14H,5-7,12,15-18H2,1-4H3,(H,29,34).
What are the key properties of 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide?
2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide has a molecular weight of 482.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methylanilino)-N-pentylacetamide is sourced from PubChem (CID 58135162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).