[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate

C42H68N2O4 — CID 139955091

IUPAC[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
SMILESCCCCCCCN(CCCCC)CC(=O)OCc1cccc(-c2cccc(COC(=O)CN(CCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C42H68N2O4/c1-5-9-13-15-19-29-43(27-17-11-7-3)33-41(45)47-35-37-23-21-25-39(31-37)40-26-22-24-38(32-40)36-48-42(46)34-44(28-18-12-8-4)30-20-16-14-10-6-2/h21-26,31-32H,5-20,27-30,33-36H2,1-4H3
InChIKeyWVRNRTQUOOCMGB-UHFFFAOYSA-N
MW665.02 g/mol
LogP10.37
Rot. Bonds29

About [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate

[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate (PubChem CID 139955091) has the molecular formula C42H68N2O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate.

Molecular Properties

Compound Name[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
PubChem CID139955091
Molecular FormulaC42H68N2O4
Molecular Weight665.02 g/mol
Exact Mass664.52
IUPAC Name[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
SMILESCCCCCCCN(CCCCC)CC(=O)OCc1cccc(-c2cccc(COC(=O)CN(CCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C42H68N2O4/c1-5-9-13-15-19-29-43(27-17-11-7-3)33-41(45)47-35-37-23-21-25-39(31-37)40-26-22-24-38(32-40)36-48-42(46)34-44(28-18-12-8-4)30-20-16-14-10-6-2/h21-26,31-32H,5-20,27-30,33-36H2,1-4H3
InChIKeyWVRNRTQUOOCMGB-UHFFFAOYSA-N
XLogP10.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
CID 139954987
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
CID 139954314
N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
CID 139955896
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955480
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate?
The IUPAC name of [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate (CID 139955091) is [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate.
What is the SMILES notation for [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate?
The canonical SMILES for [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate is CCCCCCCN(CCCCC)CC(=O)OCc1cccc(-c2cccc(COC(=O)CN(CCCCC)CCCCCCC)c2)c1.
What is the InChIKey of [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate?
The InChIKey is WVRNRTQUOOCMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O4/c1-5-9-13-15-19-29-43(27-17-11-7-3)33-41(45)47-35-37-23-21-25-39(31-37)40-26-22-24-38(32-40)36-48-42(46)34-44(28-18-12-8-4)30-20-16-14-10-6-2/h21-26,31-32H,5-20,27-30,33-36H2,1-4H3.
What are the key properties of [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate?
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate has a molecular weight of 665.02 g/mol, XLogP of 10.37, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate is sourced from PubChem (CID 139955091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).