9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one

C20H30N2O3 — CID 110201492

IUPAC9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCCc2ccccc2)CCCC(CO)CCN1
InChIInChI=1S/C20H30N2O3/c23-16-18-9-5-14-22(15-12-19(24)21-13-11-18)20(25)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,23H,4-5,8-16H2,(H,21,24)
InChIKeyHZAAPEJVBVCGHU-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.14
Rot. Bonds5

About 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201492) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
PubChem CID110201492
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)CCCc2ccccc2)CCCC(CO)CCN1
InChIInChI=1S/C20H30N2O3/c23-16-18-9-5-14-22(15-12-19(24)21-13-11-18)20(25)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,23H,4-5,8-16H2,(H,21,24)
InChIKeyHZAAPEJVBVCGHU-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one (CID 110201492) is 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)CCCc2ccccc2)CCCC(CO)CCN1.
What is the InChIKey of 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
The InChIKey is HZAAPEJVBVCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-16-18-9-5-14-22(15-12-19(24)21-13-11-18)20(25)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,23H,4-5,8-16H2,(H,21,24).
What are the key properties of 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).