[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate

C38H60N2O4 — CID 139955286

IUPAC[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
SMILESCCCCCCCCN(C)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(C)CCCCCCCC)c2)c1
InChIInChI=1S/C38H60N2O4/c1-5-7-9-11-13-15-25-39(3)27-23-37(41)43-31-33-19-17-21-35(29-33)36-22-18-20-34(30-36)32-44-38(42)24-28-40(4)26-16-14-12-10-8-6-2/h17-22,29-30H,5-16,23-28,31-32H2,1-4H3
InChIKeyOAKZUTKYIXGKID-UHFFFAOYSA-N
MW608.91 g/mol
LogP8.80
Rot. Bonds25

About [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate

[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate (PubChem CID 139955286) has the molecular formula C38H60N2O4 and a molecular weight of 608.91 g/mol. Its IUPAC name is [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate.

Molecular Properties

Compound Name[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
PubChem CID139955286
Molecular FormulaC38H60N2O4
Molecular Weight608.91 g/mol
Exact Mass608.46
IUPAC Name[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
SMILESCCCCCCCCN(C)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(C)CCCCCCCC)c2)c1
InChIInChI=1S/C38H60N2O4/c1-5-7-9-11-13-15-25-39(3)27-23-37(41)43-31-33-19-17-21-35(29-33)36-22-18-20-34(30-36)32-44-38(42)24-28-40(4)26-16-14-12-10-8-6-2/h17-22,29-30H,5-16,23-28,31-32H2,1-4H3
InChIKeyOAKZUTKYIXGKID-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'}

Analyze [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate 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

[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-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
N-methyl-N-[[3-[3-[[methyl(pentyl)amino]methoxymethyl]phenyl]phenyl]methoxymethyl]pentan-1-amine
CID 139955839
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
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
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl heptadecanoate
CID 522569
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate?
The IUPAC name of [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate (CID 139955286) is [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate.
What is the SMILES notation for [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate?
The canonical SMILES for [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate is CCCCCCCCN(C)CCC(=O)OCc1cccc(-c2cccc(COC(=O)CCN(C)CCCCCCCC)c2)c1.
What is the InChIKey of [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate?
The InChIKey is OAKZUTKYIXGKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O4/c1-5-7-9-11-13-15-25-39(3)27-23-37(41)43-31-33-19-17-21-35(29-33)36-22-18-20-34(30-36)32-44-38(42)24-28-40(4)26-16-14-12-10-8-6-2/h17-22,29-30H,5-16,23-28,31-32H2,1-4H3.
What are the key properties of [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate?
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate 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 [3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate is sourced from PubChem (CID 139955286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).