9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one

C19H28N2O3 — CID 110201499

IUPAC9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCc2ccccc2)CCCC(CO)CCN1
InChIInChI=1S/C19H28N2O3/c22-15-17-7-4-13-21(14-11-18(23)20-12-10-17)19(24)9-8-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2,(H,20,23)
InChIKeyDIYIESFUOICZJH-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.75
Rot. Bonds4

About 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201499) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
PubChem CID110201499
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCc2ccccc2)CCCC(CO)CCN1
InChIInChI=1S/C19H28N2O3/c22-15-17-7-4-13-21(14-11-18(23)20-12-10-17)19(24)9-8-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2,(H,20,23)
InChIKeyDIYIESFUOICZJH-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one (CID 110201499) is 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)CCc2ccccc2)CCCC(CO)CCN1.
What is the InChIKey of 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one?
The InChIKey is DIYIESFUOICZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-15-17-7-4-13-21(14-11-18(23)20-12-10-17)19(24)9-8-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2,(H,20,23).
What are the key properties of 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one has a molecular weight of 332.44 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).