[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate

C38H60N2O4 — CID 139954314

IUPAC[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
SMILESCCCCCCN(CCCC)CC(=O)OCc1ccc(-c2ccc(COC(=O)CN(CCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C38H60N2O4/c1-5-9-13-15-27-39(25-11-7-3)29-37(41)43-31-33-17-21-35(22-18-33)36-23-19-34(20-24-36)32-44-38(42)30-40(26-12-8-4)28-16-14-10-6-2/h17-24H,5-16,25-32H2,1-4H3
InChIKeyHWQFKVWCSRUYHT-UHFFFAOYSA-N
MW608.91 g/mol
LogP8.80
Rot. Bonds25

About [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate

[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate (PubChem CID 139954314) has the molecular formula C38H60N2O4 and a molecular weight of 608.91 g/mol. Its IUPAC name is [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate.

Molecular Properties

Compound Name[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
PubChem CID139954314
Molecular FormulaC38H60N2O4
Molecular Weight608.91 g/mol
Exact Mass608.46
IUPAC Name[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
SMILESCCCCCCN(CCCC)CC(=O)OCc1ccc(-c2ccc(COC(=O)CN(CCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C38H60N2O4/c1-5-9-13-15-27-39(25-11-7-3)29-37(41)43-31-33-17-21-35(22-18-33)36-23-19-34(20-24-36)32-44-38(42)30-40(26-12-8-4)28-16-14-10-6-2/h17-24H,5-16,25-32H2,1-4H3
InChIKeyHWQFKVWCSRUYHT-UHFFFAOYSA-N
XLogP8.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 58.80
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

[4-[4-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955722
[4-[4-[4-(dioctylamino)butanoyloxymethyl]phenyl]phenyl]methyl 4-(dioctylamino)butanoate
CID 139955324
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
N-heptyl-N-[[4-[4-[[heptyl(octyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]octan-1-amine
CID 139955102
2-methoxyethyl 2-[hexyl-[2-(2-methoxyethoxy)-2-oxoethyl]amino]acetate
CID 101491584
[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
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
CID 59502420
9-[dodecyl(hydroxy)amino]nonyl 2-(didecylamino)acetate
CID 171586143

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate?
The IUPAC name of [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate (CID 139954314) is [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate.
What is the SMILES notation for [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate?
The canonical SMILES for [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate is CCCCCCN(CCCC)CC(=O)OCc1ccc(-c2ccc(COC(=O)CN(CCCC)CCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate?
The InChIKey is HWQFKVWCSRUYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O4/c1-5-9-13-15-27-39(25-11-7-3)29-37(41)43-31-33-17-21-35(22-18-33)36-23-19-34(20-24-36)32-44-38(42)30-40(26-12-8-4)28-16-14-10-6-2/h17-24H,5-16,25-32H2,1-4H3.
What are the key properties of [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate?
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate has a molecular weight of 608.91 g/mol, XLogP of 8.80, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate is sourced from PubChem (CID 139954314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).