7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide

C22H44N4O6 — CID 657534

IUPAC7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
SMILESCCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1
InChIInChI=1S/C22H44N4O6/c1-3-5-7-23-21(27)25-9-13-29-17-19-31-15-11-26(22(28)24-8-6-4-2)12-16-32-20-18-30-14-10-25/h3-20H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPBKGFOBGKUJUMH-UHFFFAOYSA-N
MW460.62 g/mol
LogP1.69
Rot. Bonds6

About 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide

7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide (PubChem CID 657534) has the molecular formula C22H44N4O6 and a molecular weight of 460.62 g/mol. Its IUPAC name is 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide.

Molecular Properties

Compound Name7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
PubChem CID657534
Molecular FormulaC22H44N4O6
Molecular Weight460.62 g/mol
Exact Mass460.33
IUPAC Name7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
SMILESCCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1
InChIInChI=1S/C22H44N4O6/c1-3-5-7-23-21(27)25-9-13-29-17-19-31-15-11-26(22(28)24-8-6-4-2)12-16-32-20-18-30-14-10-25/h3-20H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyPBKGFOBGKUJUMH-UHFFFAOYSA-N
XLogP1.69
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-di(propan-2-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide
CID 657689
N,N'-dibutyl-1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-dicarboxamide
CID 657657
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,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide?
The IUPAC name of 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide (CID 657534) is 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide.
What is the SMILES notation for 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide?
The canonical SMILES for 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide is CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCCOCC1.
What is the InChIKey of 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide?
The InChIKey is PBKGFOBGKUJUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O6/c1-3-5-7-23-21(27)25-9-13-29-17-19-31-15-11-26(22(28)24-8-6-4-2)12-16-32-20-18-30-14-10-25/h3-20H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide?
7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide has a molecular weight of 460.62 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,16-N-dibutyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxamide is sourced from PubChem (CID 657534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).