[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate

C40H64N2O4 — CID 139955378

IUPAC[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
SMILESCCCCCN(CCCCC)CCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCN(CCCCC)CCCCC
InChIInChI=1S/C40H64N2O4/c1-5-9-17-27-41(28-18-10-6-2)31-25-39(43)45-33-35-21-13-15-23-37(35)38-24-16-14-22-36(38)34-46-40(44)26-32-42(29-19-11-7-3)30-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3
InChIKeyYWYBPOBJCNWEJS-UHFFFAOYSA-N
MW636.96 g/mol
LogP9.59
Rot. Bonds27

About [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate

[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate (PubChem CID 139955378) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate.

Molecular Properties

Compound Name[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
PubChem CID139955378
Molecular FormulaC40H64N2O4
Molecular Weight636.96 g/mol
Exact Mass636.49
IUPAC Name[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
SMILESCCCCCN(CCCCC)CCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCN(CCCCC)CCCCC
InChIInChI=1S/C40H64N2O4/c1-5-9-17-27-41(28-18-10-6-2)31-25-39(43)45-33-35-21-13-15-23-37(35)38-24-16-14-22-36(38)34-46-40(44)26-32-42(29-19-11-7-3)30-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3
InChIKeyYWYBPOBJCNWEJS-UHFFFAOYSA-N
XLogP9.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 59.59
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

[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
[4-[4-[3-[hexyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(octyl)amino]propanoate
CID 139955663
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
[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
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate?
The IUPAC name of [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate (CID 139955378) is [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate.
What is the SMILES notation for [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate?
The canonical SMILES for [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate is CCCCCN(CCCCC)CCC(=O)OCc1ccccc1-c1ccccc1COC(=O)CCN(CCCCC)CCCCC.
What is the InChIKey of [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate?
The InChIKey is YWYBPOBJCNWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-5-9-17-27-41(28-18-10-6-2)31-25-39(43)45-33-35-21-13-15-23-37(35)38-24-16-14-22-36(38)34-46-40(44)26-32-42(29-19-11-7-3)30-20-12-8-4/h13-16,21-24H,5-12,17-20,25-34H2,1-4H3.
What are the key properties of [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate?
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate has a molecular weight of 636.96 g/mol, XLogP of 9.59, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate is sourced from PubChem (CID 139955378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).