1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane

C20H29N3 — CID 57403891

IUPAC1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane
SMILESc1ccc2c(CN3CCCNCCCNCCC3)cccc2c1
InChIInChI=1S/C20H29N3/c1-2-10-20-18(7-1)8-3-9-19(20)17-23-15-5-13-21-11-4-12-22-14-6-16-23/h1-3,7-10,21-22H,4-6,11-17H2
InChIKeyPZAUBWKRRRGCEB-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.00
Rot. Bonds2

About 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane

1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane (PubChem CID 57403891) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane
PubChem CID57403891
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane
SMILESc1ccc2c(CN3CCCNCCCNCCC3)cccc2c1
InChIInChI=1S/C20H29N3/c1-2-10-20-18(7-1)8-3-9-19(20)17-23-15-5-13-21-11-4-12-22-14-6-16-23/h1-3,7-10,21-22H,4-6,11-17H2
InChIKeyPZAUBWKRRRGCEB-UHFFFAOYSA-N
XLogP3.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane 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 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane (CID 57403891) is 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane is c1ccc2c(CN3CCCNCCCNCCC3)cccc2c1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane?
The InChIKey is PZAUBWKRRRGCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-2-10-20-18(7-1)8-3-9-19(20)17-23-15-5-13-21-11-4-12-22-14-6-16-23/h1-3,7-10,21-22H,4-6,11-17H2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane?
1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane has a molecular weight of 311.47 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-1,5,9-triazacyclododecane is sourced from PubChem (CID 57403891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).