7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide

C20H40N4O5 — CID 657657

IUPAC7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide
SMILESCCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1
InChIInChI=1S/C20H40N4O5/c1-3-5-7-21-19(25)23-9-13-27-14-10-24(20(26)22-8-6-4-2)12-16-29-18-17-28-15-11-23/h3-18H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIEMSTMCTXOOKPV-UHFFFAOYSA-N
MW416.56 g/mol
LogP1.67
Rot. Bonds6

About 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide

7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide (PubChem CID 657657) has the molecular formula C20H40N4O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide.

Molecular Properties

Compound Name7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide
PubChem CID657657
Molecular FormulaC20H40N4O5
Molecular Weight416.56 g/mol
Exact Mass416.30
IUPAC Name7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide
SMILESCCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1
InChIInChI=1S/C20H40N4O5/c1-3-5-7-21-19(25)23-9-13-27-14-10-24(20(26)22-8-6-4-2)12-16-29-18-17-28-15-11-23/h3-18H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyIEMSTMCTXOOKPV-UHFFFAOYSA-N
XLogP1.67
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
CID 657534
N,N'-di(propan-2-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
CID 657689
3-[2-Fluoro-3-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
CID 156794466
1-[3-[2-[2-[2-[2-(Ethylamino)ethoxy]ethylamino]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]-3-methylurea
CID 170201875
3-[2-Fluoro-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]butyl]-1,1-dimethylurea
CID 171646619
N-{3-[{2-[2-(Dimethylamino)ethoxy]ethyl}(methyl)amino]propyl}urea
CID 17979394
1,3-Dihexyl-1-[1-[2-[2-[2-[hexyl(hexylcarbamoyl)amino]propoxy]ethoxy]ethoxy]propan-2-yl]urea
CID 20088873
Dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium
CID 20822750
3-[3-(Dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium
CID 21306285
3-[3-(Dimethylamino)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium
CID 21306286
1-[2-[2-[2-(Butylamino)ethoxy]ethoxy]ethyl]-3-methylurea
CID 22381172
2-[2-[2-(Butylamino)ethoxy]ethoxy]ethylurea
CID 22381176

Frequently Asked Questions

What is the IUPAC name of 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide?
The IUPAC name of 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide (CID 657657) is 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide.
What is the SMILES notation for 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide?
The canonical SMILES for 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide is CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1.
What is the InChIKey of 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide?
The InChIKey is IEMSTMCTXOOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O5/c1-3-5-7-21-19(25)23-9-13-27-14-10-24(20(26)22-8-6-4-2)12-16-29-18-17-28-15-11-23/h3-18H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide?
7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide has a molecular weight of 416.56 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,13-N-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide is sourced from PubChem (CID 657657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).