6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione

C18H26N4O3 — CID 23422502

IUPAC6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
SMILESO=C1CCNCCNC(=O)C(CCc2ccccc2)C(=O)NCCN1
InChIInChI=1S/C18H26N4O3/c23-16-8-9-19-10-11-21-17(24)15(18(25)22-13-12-20-16)7-6-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyBHWHDRWSBMRQLF-UHFFFAOYSA-N
MW346.43 g/mol
LogP-0.42
Rot. Bonds3

About 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione

6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione (PubChem CID 23422502) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione.

Molecular Properties

Compound Name6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
PubChem CID23422502
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione
SMILESO=C1CCNCCNC(=O)C(CCc2ccccc2)C(=O)NCCN1
InChIInChI=1S/C18H26N4O3/c23-16-8-9-19-10-11-21-17(24)15(18(25)22-13-12-20-16)7-6-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,20,23)(H,21,24)(H,22,25)
InChIKeyBHWHDRWSBMRQLF-UHFFFAOYSA-N
XLogP-0.42
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The IUPAC name of 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione (CID 23422502) is 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione.
What is the SMILES notation for 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The canonical SMILES for 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione is O=C1CCNCCNC(=O)C(CCc2ccccc2)C(=O)NCCN1.
What is the InChIKey of 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
The InChIKey is BHWHDRWSBMRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-16-8-9-19-10-11-21-17(24)15(18(25)22-13-12-20-16)7-6-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione?
6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione has a molecular weight of 346.43 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane-5,7,12-trione is sourced from PubChem (CID 23422502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).