1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate

C15H34N6O2 — CID 101060497

IUPAC1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate
SMILESCC(=O)OCC1CNCCNCCNCCNCCNCCN1
InChIInChI=1S/C15H34N6O2/c1-14(22)23-13-15-12-20-9-8-18-5-4-16-2-3-17-6-7-19-10-11-21-15/h15-21H,2-13H2,1H3
InChIKeyCTNWKNZJXPNZOH-UHFFFAOYSA-N
MW330.48 g/mol
LogP-2.53
Rot. Bonds2

About 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate

1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate (PubChem CID 101060497) has the molecular formula C15H34N6O2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate
PubChem CID101060497
Molecular FormulaC15H34N6O2
Molecular Weight330.48 g/mol
Exact Mass330.27
IUPAC Name1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate
SMILESCC(=O)OCC1CNCCNCCNCCNCCNCCN1
InChIInChI=1S/C15H34N6O2/c1-14(22)23-13-15-12-20-9-8-18-5-4-16-2-3-17-6-7-19-10-11-21-15/h15-21H,2-13H2,1H3
InChIKeyCTNWKNZJXPNZOH-UHFFFAOYSA-N
XLogP-2.53
TPSA98.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate
CID 101060492
piperazin-2-ylmethyl N,N-diethylcarbamate
CID 57170882
piperazin-2-ylmethyl N-butylcarbamate
CID 11173728
N-(1,4,7,10-tetrazacyclododec-2-ylmethyl)acetamide
CID 101060490
2-(methoxymethyl)piperazine;dihydrochloride
CID 66941255
(2R)-2-(methoxymethyl)piperazine;dihydrochloride
CID 146013224
azetidin-3-ylmethyl acetate
CID 66592470
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
[(2S)-1,4,7,10-tetrazacyclododec-2-yl]methanamine
CID 129386497
2,2-dimethyl-3-[(2R)-piperazin-2-yl]propanamide
CID 22876500
piperazin-2-ylmethyl 2-(4-fluorophenoxy)acetate
CID 10400825
1-(1,4,7,10-tetrazacyclododec-2-yl)ethanone
CID 22113791

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate?
The IUPAC name of 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate (CID 101060497) is 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate.
What is the SMILES notation for 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate?
The canonical SMILES for 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate is CC(=O)OCC1CNCCNCCNCCNCCNCCN1.
What is the InChIKey of 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate?
The InChIKey is CTNWKNZJXPNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N6O2/c1-14(22)23-13-15-12-20-9-8-18-5-4-16-2-3-17-6-7-19-10-11-21-15/h15-21H,2-13H2,1H3.
What are the key properties of 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate?
1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate has a molecular weight of 330.48 g/mol, XLogP of -2.53, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate is sourced from PubChem (CID 101060497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).