9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one

C23H31N3O — CID 162638422

IUPAC9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN(Cc2ccccc2)CCCCN1
InChIInChI=1S/C23H31N3O/c27-23-18-22(21-12-5-2-6-13-21)24-15-9-17-26(16-8-7-14-25-23)19-20-10-3-1-4-11-20/h1-6,10-13,22,24H,7-9,14-19H2,(H,25,27)
InChIKeyFLSJVVJJVVVHLZ-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.51
Rot. Bonds3

About 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one

9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one (PubChem CID 162638422) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Name9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
PubChem CID162638422
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN(Cc2ccccc2)CCCCN1
InChIInChI=1S/C23H31N3O/c27-23-18-22(21-12-5-2-6-13-21)24-15-9-17-26(16-8-7-14-25-23)19-20-10-3-1-4-11-20/h1-6,10-13,22,24H,7-9,14-19H2,(H,25,27)
InChIKeyFLSJVVJJVVVHLZ-UHFFFAOYSA-N
XLogP3.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-1,5-diazecan-2-one
CID 101358017
4-phenyl-1,5-diazocan-2-one
CID 13048236
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756
2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64857270
1-ethyl-4-phenyl-1,5-diazocan-2-one
CID 13048239
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione
CID 10970871
1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
CID 163311645
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 58597255

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one (CID 162638422) is 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one is O=C1CC(c2ccccc2)NCCCN(Cc2ccccc2)CCCCN1.
What is the InChIKey of 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
The InChIKey is FLSJVVJJVVVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c27-23-18-22(21-12-5-2-6-13-21)24-15-9-17-26(16-8-7-14-25-23)19-20-10-3-1-4-11-20/h1-6,10-13,22,24H,7-9,14-19H2,(H,25,27).
What are the key properties of 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one?
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one has a molecular weight of 365.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 162638422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).