butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C26H50N4O6 — CID 23113355

IUPACbutyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCOC(=O)CN1CCNCCN(CC(=O)OCCCC)CCN(CC(=O)OCCCC)CC1
InChIInChI=1S/C26H50N4O6/c1-4-7-18-34-24(31)21-28-12-10-27-11-13-29(22-25(32)35-19-8-5-2)15-17-30(16-14-28)23-26(33)36-20-9-6-3/h27H,4-23H2,1-3H3
InChIKeyLZHAHSVYPRELLW-UHFFFAOYSA-N
MW514.71 g/mol
LogP1.53
Rot. Bonds15

About butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 23113355) has the molecular formula C26H50N4O6 and a molecular weight of 514.71 g/mol. Its IUPAC name is butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID23113355
Molecular FormulaC26H50N4O6
Molecular Weight514.71 g/mol
Exact Mass514.37
IUPAC Namebutyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCCCOC(=O)CN1CCNCCN(CC(=O)OCCCC)CCN(CC(=O)OCCCC)CC1
InChIInChI=1S/C26H50N4O6/c1-4-7-18-34-24(31)21-28-12-10-27-11-13-29(22-25(32)35-19-8-5-2)15-17-30(16-14-28)23-26(33)36-20-9-6-3/h27H,4-23H2,1-3H3
InChIKeyLZHAHSVYPRELLW-UHFFFAOYSA-N
XLogP1.53
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

pentyl 2-(1,4-diazepan-1-yl)acetate
CID 62823071
butyl 9-piperazin-1-ylnonanoate
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2-[7-(2-butoxy-2-oxoethyl)-10-(carboxymethyl)-4,5,5-tritritio-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57277567
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-piperazin-1-ylacetate
CID 104562881
butyl 2-(4-butan-2-ylpiperazin-1-yl)acetate
CID 62775211
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 23113355) is butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCCOC(=O)CN1CCNCCN(CC(=O)OCCCC)CCN(CC(=O)OCCCC)CC1.
What is the InChIKey of butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is LZHAHSVYPRELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O6/c1-4-7-18-34-24(31)21-28-12-10-27-11-13-29(22-25(32)35-19-8-5-2)15-17-30(16-14-28)23-26(33)36-20-9-6-3/h27H,4-23H2,1-3H3.
What are the key properties of butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 514.71 g/mol, XLogP of 1.53, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 23113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).