1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane

C15H34N4O2 — CID 166723382

IUPAC1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane
SMILESCOC(C)(C)OC[C@H](C)N1CCNCCNCCNCC1
InChIInChI=1S/C15H34N4O2/c1-14(13-21-15(2,3)20-4)19-11-9-17-7-5-16-6-8-18-10-12-19/h14,16-18H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyHQDFGESBITXBPV-AWEZNQCLSA-N
MW302.46 g/mol
LogP-0.14
Rot. Bonds5

About 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane

1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane (PubChem CID 166723382) has the molecular formula C15H34N4O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane
PubChem CID166723382
Molecular FormulaC15H34N4O2
Molecular Weight302.46 g/mol
Exact Mass302.27
IUPAC Name1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane
SMILESCOC(C)(C)OC[C@H](C)N1CCNCCNCCNCC1
InChIInChI=1S/C15H34N4O2/c1-14(13-21-15(2,3)20-4)19-11-9-17-7-5-16-6-8-18-10-12-19/h14,16-18H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyHQDFGESBITXBPV-AWEZNQCLSA-N
XLogP-0.14
TPSA57.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)piperazine;dihydrochloride
CID 50988385
1-(5-piperazin-1-ylhexan-2-yl)-4-propan-2-ylpiperazine
CID 155105121
1-[1-(1,4,7-triazonan-1-yl)propan-2-yl]-1,4,7-triazonane
CID 22495519
1-(1-iodopropan-2-yl)piperazine
CID 69349965
N-(2-methyl-4-piperazin-1-ylpentan-2-yl)thiohydroxylamine
CID 164863385
1-[1-(4-methoxyphenoxy)propan-2-yl]piperazine;dihydrochloride
CID 82021732
N,2,2-trimethyl-N-(2-piperazin-1-ylpropyl)propan-1-amine
CID 115255725
N,N,2,2-tetramethyl-5-piperazin-1-ylhexan-3-amine
CID 116913945
1-(4,5-dimethylhexan-2-yl)piperazine
CID 134335221
1-[1-(2-methoxyphenoxy)propan-2-yl]piperazine;dihydrochloride
CID 82021730
methoxy(piperazin-1-yl)methanol
CID 154545795
1-[1-(5-tert-butyl-2-methoxyphenyl)propan-2-yl]piperazine
CID 82255612

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane (CID 166723382) is 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane is COC(C)(C)OC[C@H](C)N1CCNCCNCCNCC1.
What is the InChIKey of 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is HQDFGESBITXBPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H34N4O2/c1-14(13-21-15(2,3)20-4)19-11-9-17-7-5-16-6-8-18-10-12-19/h14,16-18H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane?
1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 302.46 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-methoxypropan-2-yloxy)propan-2-yl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 166723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).