9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one

C20H31N3O2 — CID 163305485

IUPAC9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESCC(C)C(=O)N1CCCCNC(=O)CC(c2ccccc2)NCCC1
InChIInChI=1S/C20H31N3O2/c1-16(2)20(25)23-13-7-6-11-22-19(24)15-18(21-12-8-14-23)17-9-4-3-5-10-17/h3-5,9-10,16,18,21H,6-8,11-15H2,1-2H3,(H,22,24)
InChIKeyARPVUXBVLYAIGZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.49
Rot. Bonds2

About 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one

9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one (PubChem CID 163305485) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Name9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
PubChem CID163305485
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESCC(C)C(=O)N1CCCCNC(=O)CC(c2ccccc2)NCCC1
InChIInChI=1S/C20H31N3O2/c1-16(2)20(25)23-13-7-6-11-22-19(24)15-18(21-12-8-14-23)17-9-4-3-5-10-17/h3-5,9-10,16,18,21H,6-8,11-15H2,1-2H3,(H,22,24)
InChIKeyARPVUXBVLYAIGZ-UHFFFAOYSA-N
XLogP2.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one (CID 163305485) is 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one is CC(C)C(=O)N1CCCCNC(=O)CC(c2ccccc2)NCCC1.
What is the InChIKey of 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The InChIKey is ARPVUXBVLYAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(2)20(25)23-13-7-6-11-22-19(24)15-18(21-12-8-14-23)17-9-4-3-5-10-17/h3-5,9-10,16,18,21H,6-8,11-15H2,1-2H3,(H,22,24).
What are the key properties of 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one?
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one has a molecular weight of 345.49 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 163305485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).