2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide

C39H68N4O7 — CID 68574809

IUPAC2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide
SMILESCCCCCC(C)Oc1cc(CNC(=O)COCC(=O)N(CCCC)CCCC)cc(CNC(=O)COCC(=O)N(CCCC)CCCC)c1
InChIInChI=1S/C39H68N4O7/c1-7-12-17-18-32(6)50-35-24-33(26-40-36(44)28-48-30-38(46)42(19-13-8-2)20-14-9-3)23-34(25-35)27-41-37(45)29-49-31-39(47)43(21-15-10-4)22-16-11-5/h23-25,32H,7-22,26-31H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyQQRQCIVVRNNTNZ-UHFFFAOYSA-N
MW704.99 g/mol
LogP6.16
Rot. Bonds30

About 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide

2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide (PubChem CID 68574809) has the molecular formula C39H68N4O7 and a molecular weight of 704.99 g/mol. Its IUPAC name is 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide
PubChem CID68574809
Molecular FormulaC39H68N4O7
Molecular Weight704.99 g/mol
Exact Mass704.51
IUPAC Name2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide
SMILESCCCCCC(C)Oc1cc(CNC(=O)COCC(=O)N(CCCC)CCCC)cc(CNC(=O)COCC(=O)N(CCCC)CCCC)c1
InChIInChI=1S/C39H68N4O7/c1-7-12-17-18-32(6)50-35-24-33(26-40-36(44)28-48-30-38(46)42(19-13-8-2)20-14-9-3)23-34(25-35)27-41-37(45)29-49-31-39(47)43(21-15-10-4)22-16-11-5/h23-25,32H,7-22,26-31H2,1-6H3,(H,40,44)(H,41,45)
InChIKeyQQRQCIVVRNNTNZ-UHFFFAOYSA-N
XLogP6.16
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide
CID 68575618
N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
CID 54763215
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
CID 177497342
2-(2-amino-2-oxoethoxy)-N-[3-[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]propyl]-N-octyldecanamide
CID 87502527
benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101159097
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
2-(4-heptan-2-yloxyphenyl)acetyl chloride
CID 162023754
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide?
The IUPAC name of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide (CID 68574809) is 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide?
The canonical SMILES for 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide is CCCCCC(C)Oc1cc(CNC(=O)COCC(=O)N(CCCC)CCCC)cc(CNC(=O)COCC(=O)N(CCCC)CCCC)c1.
What is the InChIKey of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide?
The InChIKey is QQRQCIVVRNNTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N4O7/c1-7-12-17-18-32(6)50-35-24-33(26-40-36(44)28-48-30-38(46)42(19-13-8-2)20-14-9-3)23-34(25-35)27-41-37(45)29-49-31-39(47)43(21-15-10-4)22-16-11-5/h23-25,32H,7-22,26-31H2,1-6H3,(H,40,44)(H,41,45).
What are the key properties of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide?
2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide has a molecular weight of 704.99 g/mol, XLogP of 6.16, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide is sourced from PubChem (CID 68574809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).