9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one

C28H35N3O3 — CID 165426855

IUPAC9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCCN1CCCCN(C(=O)c2oc3ccccc3c2C)C(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C28H35N3O3/c1-3-30-17-9-10-19-31(28(33)27-21(2)23-14-7-8-15-25(23)34-27)24(22-12-5-4-6-13-22)20-26(32)29-16-11-18-30/h4-8,12-15,24H,3,9-11,16-20H2,1-2H3,(H,29,32)
InChIKeyACTGFRIQUFKLFF-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.94
Rot. Bonds3

About 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one

9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one (PubChem CID 165426855) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID165426855
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCCN1CCCCN(C(=O)c2oc3ccccc3c2C)C(c2ccccc2)CC(=O)NCCC1
InChIInChI=1S/C28H35N3O3/c1-3-30-17-9-10-19-31(28(33)27-21(2)23-14-7-8-15-25(23)34-27)24(22-12-5-4-6-13-22)20-26(32)29-16-11-18-30/h4-8,12-15,24H,3,9-11,16-20H2,1-2H3,(H,29,32)
InChIKeyACTGFRIQUFKLFF-UHFFFAOYSA-N
XLogP4.94
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one with MolForge

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Related Compounds

methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
CID 164688195
[2-(aminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119469689
4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
CID 110200133
1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 56817974
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
CID 68596839
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624323

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one (CID 165426855) is 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one is CCN1CCCCN(C(=O)c2oc3ccccc3c2C)C(c2ccccc2)CC(=O)NCCC1.
What is the InChIKey of 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The InChIKey is ACTGFRIQUFKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-3-30-17-9-10-19-31(28(33)27-21(2)23-14-7-8-15-25(23)34-27)24(22-12-5-4-6-13-22)20-26(32)29-16-11-18-30/h4-8,12-15,24H,3,9-11,16-20H2,1-2H3,(H,29,32).
What are the key properties of 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one has a molecular weight of 461.61 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1-(3-methyl-1-benzofuran-2-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 165426855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).