1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

C25H34BrN3O3 — CID 172710530

IUPAC1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1cc(OCCCCN)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O3.BrH/c1-25(2,3)20-13-18(14-22(23(20)30-4)31-12-8-7-11-26)21(29)16-28-15-17-9-5-6-10-19(17)24(28)27;/h5-6,9-10,13-14,27H,7-8,11-12,15-16,26H2,1-4H3;1H/b27-24-;
InChIKeyFEMLVNPLMWVLJD-XLKZBTFOSA-N
MW504.47 g/mol
LogP4.71
Rot. Bonds9

About 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide

1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 172710530) has the molecular formula C25H34BrN3O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
PubChem CID172710530
Molecular FormulaC25H34BrN3O3
Molecular Weight504.47 g/mol
Exact Mass503.18
IUPAC Name1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CC(=O)c1cc(OCCCCN)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C25H33N3O3.BrH/c1-25(2,3)20-13-18(14-22(23(20)30-4)31-12-8-7-11-26)21(29)16-28-15-17-9-5-6-10-19(17)24(28)27;/h5-6,9-10,13-14,27H,7-8,11-12,15-16,26H2,1-4H3;1H/b27-24-;
InChIKeyFEMLVNPLMWVLJD-XLKZBTFOSA-N
XLogP4.71
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The IUPAC name of 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 172710530) is 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The canonical SMILES for 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2ccccc2CN1CC(=O)c1cc(OCCCCN)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The InChIKey is FEMLVNPLMWVLJD-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H33N3O3.BrH/c1-25(2,3)20-13-18(14-22(23(20)30-4)31-12-8-7-11-26)21(29)16-28-15-17-9-5-6-10-19(17)24(28)27;/h5-6,9-10,13-14,27H,7-8,11-12,15-16,26H2,1-4H3;1H/b27-24-;.
What are the key properties of 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 504.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-(3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 172710530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).