2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide

C25H31BrN4O5 — CID 67138813

IUPAC2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1ccc(OCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N4O5.BrH/c1-5-33-21-9-15-11-29(23(27)16(15)10-17(21)24(28)32)12-19(30)14-6-7-20(34-13-22(26)31)18(8-14)25(2,3)4;/h6-10,27H,5,11-13H2,1-4H3,(H2,26,31)(H2,28,32);1H/b27-23-;
InChIKeyHJWALIIUSIQDNQ-FRWNMSGJSA-N
MW547.45 g/mol
LogP2.95
Rot. Bonds9

About 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67138813) has the molecular formula C25H31BrN4O5 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID67138813
Molecular FormulaC25H31BrN4O5
Molecular Weight547.45 g/mol
Exact Mass546.15
IUPAC Name2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1ccc(OCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C25H30N4O5.BrH/c1-5-33-21-9-15-11-29(23(27)16(15)10-17(21)24(28)32)12-19(30)14-6-7-20(34-13-22(26)31)18(8-14)25(2,3)4;/h6-10,27H,5,11-13H2,1-4H3,(H2,26,31)(H2,28,32);1H/b27-23-;
InChIKeyHJWALIIUSIQDNQ-FRWNMSGJSA-N
XLogP2.95
TPSA148.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?
The IUPAC name of 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide (CID 67138813) is 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide.
What is the SMILES notation for 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?
The canonical SMILES for 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1ccc(OCC(N)=O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?
The InChIKey is HJWALIIUSIQDNQ-FRWNMSGJSA-N. The full InChI is InChI=1S/C25H30N4O5.BrH/c1-5-33-21-9-15-11-29(23(27)16(15)10-17(21)24(28)32)12-19(30)14-6-7-20(34-13-22(26)31)18(8-14)25(2,3)4;/h6-10,27H,5,11-13H2,1-4H3,(H2,26,31)(H2,28,32);1H/b27-23-;.
What are the key properties of 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide?
2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 547.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67138813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).