2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C24H34N4O4 — CID 162785596

IUPAC2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCCOCCOCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C24H34N4O4/c1-5-31-11-12-32-10-6-9-26-19-13-17(7-8-18(19)23(25)30)28-20-14-24(3,4)15-21(29)22(20)16(2)27-28/h7-8,13,26H,5-6,9-12,14-15H2,1-4H3,(H2,25,30)
InChIKeyOEFKGACEISQRRB-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.29
Rot. Bonds11

About 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 162785596) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID162785596
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCCOCCOCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C24H34N4O4/c1-5-31-11-12-32-10-6-9-26-19-13-17(7-8-18(19)23(25)30)28-20-14-24(3,4)15-21(29)22(20)16(2)27-28/h7-8,13,26H,5-6,9-12,14-15H2,1-4H3,(H2,25,30)
InChIKeyOEFKGACEISQRRB-UHFFFAOYSA-N
XLogP3.29
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 162785596) is 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is CCOCCOCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O.
What is the InChIKey of 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is OEFKGACEISQRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-31-11-12-32-10-6-9-26-19-13-17(7-8-18(19)23(25)30)28-20-14-24(3,4)15-21(29)22(20)16(2)27-28/h7-8,13,26H,5-6,9-12,14-15H2,1-4H3,(H2,25,30).
What are the key properties of 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethoxy)propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 162785596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).