[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate

C48H80N2O4 — CID 139954126

IUPAC[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
SMILESCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCC
InChIInChI=1S/C48H80N2O4/c1-5-9-13-17-25-37-49(35-23-15-11-7-3)39-27-33-47(51)53-41-43-29-19-21-31-45(43)46-32-22-20-30-44(46)42-54-48(52)34-28-40-50(36-24-16-12-8-4)38-26-18-14-10-6-2/h19-22,29-32H,5-18,23-28,33-42H2,1-4H3
InChIKeyLOTLEBXOOFCINI-UHFFFAOYSA-N
MW749.18 g/mol
LogP12.71
Rot. Bonds35

About [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate

[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate (PubChem CID 139954126) has the molecular formula C48H80N2O4 and a molecular weight of 749.18 g/mol. Its IUPAC name is [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate.

Molecular Properties

Compound Name[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
PubChem CID139954126
Molecular FormulaC48H80N2O4
Molecular Weight749.18 g/mol
Exact Mass748.61
IUPAC Name[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
SMILESCCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCC
InChIInChI=1S/C48H80N2O4/c1-5-9-13-17-25-37-49(35-23-15-11-7-3)39-27-33-47(51)53-41-43-29-19-21-31-45(43)46-32-22-20-30-44(46)42-54-48(52)34-28-40-50(36-24-16-12-8-4)38-26-18-14-10-6-2/h19-22,29-32H,5-18,23-28,33-42H2,1-4H3
InChIKeyLOTLEBXOOFCINI-UHFFFAOYSA-N
XLogP12.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[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
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate?
The IUPAC name of [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate (CID 139954126) is [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate.
What is the SMILES notation for [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate?
The canonical SMILES for [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate is CCCCCCCN(CCCCCC)CCCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCCN(CCCCCC)CCCCCCC.
What is the InChIKey of [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate?
The InChIKey is LOTLEBXOOFCINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N2O4/c1-5-9-13-17-25-37-49(35-23-15-11-7-3)39-27-33-47(51)53-41-43-29-19-21-31-45(43)46-32-22-20-30-44(46)42-54-48(52)34-28-40-50(36-24-16-12-8-4)38-26-18-14-10-6-2/h19-22,29-32H,5-18,23-28,33-42H2,1-4H3.
What are the key properties of [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate?
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate has a molecular weight of 749.18 g/mol, XLogP of 12.71, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate is sourced from PubChem (CID 139954126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).