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

C44H78N4O7 — CID 68575618

IUPAC2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide
SMILESCCCCCCCCCCCCOc1cc(CNC(=O)COCC(=O)N(CCCC)CCCC)cc(CNC(=O)COCC(=O)N(CCCC)CCCC)c1
InChIInChI=1S/C44H78N4O7/c1-6-11-16-17-18-19-20-21-22-23-28-55-40-30-38(32-45-41(49)34-53-36-43(51)47(24-12-7-2)25-13-8-3)29-39(31-40)33-46-42(50)35-54-37-44(52)48(26-14-9-4)27-15-10-5/h29-31H,6-28,32-37H2,1-5H3,(H,45,49)(H,46,50)
InChIKeyCNHBCPVLJVUOGY-UHFFFAOYSA-N
MW775.13 g/mol
LogP8.11
Rot. Bonds36

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

2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide (PubChem CID 68575618) has the molecular formula C44H78N4O7 and a molecular weight of 775.13 g/mol. Its IUPAC name is 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide
PubChem CID68575618
Molecular FormulaC44H78N4O7
Molecular Weight775.13 g/mol
Exact Mass774.59
IUPAC Name2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide
SMILESCCCCCCCCCCCCOc1cc(CNC(=O)COCC(=O)N(CCCC)CCCC)cc(CNC(=O)COCC(=O)N(CCCC)CCCC)c1
InChIInChI=1S/C44H78N4O7/c1-6-11-16-17-18-19-20-21-22-23-28-55-40-30-38(32-45-41(49)34-53-36-43(51)47(24-12-7-2)25-13-8-3)29-39(31-40)33-46-42(50)35-54-37-44(52)48(26-14-9-4)27-15-10-5/h29-31H,6-28,32-37H2,1-5H3,(H,45,49)(H,46,50)
InChIKeyCNHBCPVLJVUOGY-UHFFFAOYSA-N
XLogP8.11
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 58.11
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-heptan-2-yloxyphenyl]methyl]acetamide
CID 68574809
N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
CID 54763215
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-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101159097
2-ethoxy-N-hexadecyl-N-tetradecylacetamide
CID 170646131
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
N,N-dibutyl-2-propoxyacetamide
CID 48656867
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651

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-dodecoxyphenyl]methyl]acetamide?
The IUPAC name of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide (CID 68575618) is 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide?
The canonical SMILES for 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide is CCCCCCCCCCCCOc1cc(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-dodecoxyphenyl]methyl]acetamide?
The InChIKey is CNHBCPVLJVUOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N4O7/c1-6-11-16-17-18-19-20-21-22-23-28-55-40-30-38(32-45-41(49)34-53-36-43(51)47(24-12-7-2)25-13-8-3)29-39(31-40)33-46-42(50)35-54-37-44(52)48(26-14-9-4)27-15-10-5/h29-31H,6-28,32-37H2,1-5H3,(H,45,49)(H,46,50).
What are the key properties of 2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide?
2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide has a molecular weight of 775.13 g/mol, XLogP of 8.11, 36 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-dodecoxyphenyl]methyl]acetamide is sourced from PubChem (CID 68575618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).