benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate

C21H35N3O5 — CID 177188457

IUPACbenzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
SMILESO=C(CN1CCOCCNCCOCCNCCOCC1)OCc1ccccc1
InChIInChI=1S/C21H35N3O5/c25-21(29-19-20-4-2-1-3-5-20)18-24-10-16-27-14-8-22-6-12-26-13-7-23-9-15-28-17-11-24/h1-5,22-23H,6-19H2
InChIKeyMBKIIPRIFKGGQV-UHFFFAOYSA-N
MW409.53 g/mol
LogP0.27
Rot. Bonds4

About benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate

benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate (PubChem CID 177188457) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
PubChem CID177188457
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Namebenzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
SMILESO=C(CN1CCOCCNCCOCCNCCOCC1)OCc1ccccc1
InChIInChI=1S/C21H35N3O5/c25-21(29-19-20-4-2-1-3-5-20)18-24-10-16-27-14-8-22-6-12-26-13-7-23-9-15-28-17-11-24/h1-5,22-23H,6-19H2
InChIKeyMBKIIPRIFKGGQV-UHFFFAOYSA-N
XLogP0.27
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
(2S)-2-amino-1-morpholin-4-ylbutan-1-one;(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoic acid;morpholine;hydrochloride
CID 160738982
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952
benzyl 2-morpholin-2-ylacetate
CID 66434624
benzyl 2-(3-oxomorpholin-4-yl)acetate;2-(3-oxomorpholin-4-yl)acetic acid
CID 158991156
benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate
CID 176955961

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate?
The IUPAC name of benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate (CID 177188457) is benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate.
What is the SMILES notation for benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate?
The canonical SMILES for benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate is O=C(CN1CCOCCNCCOCCNCCOCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate?
The InChIKey is MBKIIPRIFKGGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5/c25-21(29-19-20-4-2-1-3-5-20)18-24-10-16-27-14-8-22-6-12-26-13-7-23-9-15-28-17-11-24/h1-5,22-23H,6-19H2.
What are the key properties of benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate?
benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate has a molecular weight of 409.53 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate is sourced from PubChem (CID 177188457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).