2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C21H28N4O3 — CID 66952874

IUPAC2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C21H28N4O3/c1-13-19-17(11-21(2,3)12-18(19)26)25(24-13)14-6-7-15(20(22)27)16(10-14)23-8-5-9-28-4/h6-7,10,23H,5,8-9,11-12H2,1-4H3,(H2,22,27)
InChIKeyUKFAPGAMHHPEBT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.88
Rot. Bonds7

About 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952874) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952874
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCOCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C21H28N4O3/c1-13-19-17(11-21(2,3)12-18(19)26)25(24-13)14-6-7-15(20(22)27)16(10-14)23-8-5-9-28-4/h6-7,10,23H,5,8-9,11-12H2,1-4H3,(H2,22,27)
InChIKeyUKFAPGAMHHPEBT-UHFFFAOYSA-N
XLogP2.88
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.88
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-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952874) is 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is COCCCNc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O.
What is the InChIKey of 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is UKFAPGAMHHPEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-19-17(11-21(2,3)12-18(19)26)25(24-13)14-6-7-15(20(22)27)16(10-14)23-8-5-9-28-4/h6-7,10,23H,5,8-9,11-12H2,1-4H3,(H2,22,27).
What are the key properties of 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 384.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).