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

C25H28N4O2 — CID 67146472

IUPAC2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC(C)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N4O2/c1-15(17-8-6-5-7-9-17)27-20-12-18(10-11-19(20)24(26)31)29-21-13-25(3,4)14-22(30)23(21)16(2)28-29/h5-12,15,27H,13-14H2,1-4H3,(H2,26,31)
InChIKeyGPKXRMRLQDHSAR-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.61
Rot. Bonds5

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

2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 67146472) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID67146472
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC(C)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H28N4O2/c1-15(17-8-6-5-7-9-17)27-20-12-18(10-11-19(20)24(26)31)29-21-13-25(3,4)14-22(30)23(21)16(2)28-29/h5-12,15,27H,13-14H2,1-4H3,(H2,26,31)
InChIKeyGPKXRMRLQDHSAR-UHFFFAOYSA-N
XLogP4.61
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 67146472) is 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC(C)c3ccccc3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is GPKXRMRLQDHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-15(17-8-6-5-7-9-17)27-20-12-18(10-11-19(20)24(26)31)29-21-13-25(3,4)14-22(30)23(21)16(2)28-29/h5-12,15,27H,13-14H2,1-4H3,(H2,26,31).
What are the key properties of 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 416.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 67146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).