1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate

C13H29N5O2 — CID 101060492

IUPAC1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate
SMILESCC(=O)OCC1CNCCNCCNCCNCCN1
InChIInChI=1S/C13H29N5O2/c1-12(19)20-11-13-10-17-7-6-15-3-2-14-4-5-16-8-9-18-13/h13-18H,2-11H2,1H3
InChIKeyRTNVTBQZFCWYBV-UHFFFAOYSA-N
MW287.41 g/mol
LogP-2.12
Rot. Bonds2

About 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate

1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate (PubChem CID 101060492) has the molecular formula C13H29N5O2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate.

Molecular Properties

Compound Name1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate
PubChem CID101060492
Molecular FormulaC13H29N5O2
Molecular Weight287.41 g/mol
Exact Mass287.23
IUPAC Name1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate
SMILESCC(=O)OCC1CNCCNCCNCCNCCN1
InChIInChI=1S/C13H29N5O2/c1-12(19)20-11-13-10-17-7-6-15-3-2-14-4-5-16-8-9-18-13/h13-18H,2-11H2,1H3
InChIKeyRTNVTBQZFCWYBV-UHFFFAOYSA-N
XLogP-2.12
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl acetate
CID 101060497
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-pentazacyclopentadec-2-ylmethyl acetate?
The IUPAC name of 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate (CID 101060492) is 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate.
What is the SMILES notation for 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate?
The canonical SMILES for 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate is CC(=O)OCC1CNCCNCCNCCNCCN1.
What is the InChIKey of 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate?
The InChIKey is RTNVTBQZFCWYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O2/c1-12(19)20-11-13-10-17-7-6-15-3-2-14-4-5-16-8-9-18-13/h13-18H,2-11H2,1H3.
What are the key properties of 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate?
1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate has a molecular weight of 287.41 g/mol, XLogP of -2.12, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentazacyclopentadec-2-ylmethyl acetate is sourced from PubChem (CID 101060492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).