8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one

C16H26N4O2 — CID 154707514

IUPAC8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one
SMILESNCCN1CCCNCCNC(c2ccccc2O)CC1=O
InChIInChI=1S/C16H26N4O2/c17-6-11-20-10-3-7-18-8-9-19-14(12-16(20)22)13-4-1-2-5-15(13)21/h1-2,4-5,14,18-19,21H,3,6-12,17H2
InChIKeyMVSYKHZXFFLIMY-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.19
Rot. Bonds3

About 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one

8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one (PubChem CID 154707514) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one.

Molecular Properties

Compound Name8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one
PubChem CID154707514
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one
SMILESNCCN1CCCNCCNC(c2ccccc2O)CC1=O
InChIInChI=1S/C16H26N4O2/c17-6-11-20-10-3-7-18-8-9-19-14(12-16(20)22)13-4-1-2-5-15(13)21/h1-2,4-5,14,18-19,21H,3,6-12,17H2
InChIKeyMVSYKHZXFFLIMY-UHFFFAOYSA-N
XLogP0.19
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one?
The IUPAC name of 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one (CID 154707514) is 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one.
What is the SMILES notation for 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one?
The canonical SMILES for 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one is NCCN1CCCNCCNC(c2ccccc2O)CC1=O.
What is the InChIKey of 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one?
The InChIKey is MVSYKHZXFFLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c17-6-11-20-10-3-7-18-8-9-19-14(12-16(20)22)13-4-1-2-5-15(13)21/h1-2,4-5,14,18-19,21H,3,6-12,17H2.
What are the key properties of 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one?
8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one has a molecular weight of 306.41 g/mol, XLogP of 0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-5-(2-hydroxyphenyl)-1,4,8-triazacycloundecan-7-one is sourced from PubChem (CID 154707514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).