benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

C26H46N4O4 — CID 22971865

IUPACbenzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCN1CCN(CCC)CCN(CC(=O)OCc2ccccc2)CCN(CCOOC)CC1
InChIInChI=1S/C26H46N4O4/c1-4-11-27-13-14-28(12-5-2)17-19-30(20-18-29(16-15-27)21-22-34-32-3)23-26(31)33-24-25-9-7-6-8-10-25/h6-10H,4-5,11-24H2,1-3H3
InChIKeyWBWQOYZHGBCBAI-UHFFFAOYSA-N
MW478.68 g/mol
LogP2.35
Rot. Bonds12

About benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 22971865) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID22971865
Molecular FormulaC26H46N4O4
Molecular Weight478.68 g/mol
Exact Mass478.35
IUPAC Namebenzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCN1CCN(CCC)CCN(CC(=O)OCc2ccccc2)CCN(CCOOC)CC1
InChIInChI=1S/C26H46N4O4/c1-4-11-27-13-14-28(12-5-2)17-19-30(20-18-29(16-15-27)21-22-34-32-3)23-26(31)33-24-25-9-7-6-8-10-25/h6-10H,4-5,11-24H2,1-3H3
InChIKeyWBWQOYZHGBCBAI-UHFFFAOYSA-N
XLogP2.35
TPSA57.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
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
methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
CID 18740700
benzyl 2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90561830
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924
4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 134213167

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 22971865) is benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCN1CCN(CCC)CCN(CC(=O)OCc2ccccc2)CCN(CCOOC)CC1.
What is the InChIKey of benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is WBWQOYZHGBCBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-4-11-27-13-14-28(12-5-2)17-19-30(20-18-29(16-15-27)21-22-34-32-3)23-26(31)33-24-25-9-7-6-8-10-25/h6-10H,4-5,11-24H2,1-3H3.
What are the key properties of benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 478.68 g/mol, XLogP of 2.35, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2-methylperoxyethyl)-7,10-dipropyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 22971865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).