5-(diheptylamino)pentyl 4-hydroxybenzoate

C26H45NO3 — CID 139714343

IUPAC5-(diheptylamino)pentyl 4-hydroxybenzoate
SMILESCCCCCCCN(CCCCCCC)CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C26H45NO3/c1-3-5-7-9-12-20-27(21-13-10-8-6-4-2)22-14-11-15-23-30-26(29)24-16-18-25(28)19-17-24/h16-19,28H,3-15,20-23H2,1-2H3
InChIKeyIFMNJNUMHFUPRJ-UHFFFAOYSA-N
MW419.65 g/mol
LogP6.96
Rot. Bonds19

About 5-(diheptylamino)pentyl 4-hydroxybenzoate

5-(diheptylamino)pentyl 4-hydroxybenzoate (PubChem CID 139714343) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 5-(diheptylamino)pentyl 4-hydroxybenzoate.

Molecular Properties

Compound Name5-(diheptylamino)pentyl 4-hydroxybenzoate
PubChem CID139714343
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name5-(diheptylamino)pentyl 4-hydroxybenzoate
SMILESCCCCCCCN(CCCCCCC)CCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C26H45NO3/c1-3-5-7-9-12-20-27(21-13-10-8-6-4-2)22-14-11-15-23-30-26(29)24-16-18-25(28)19-17-24/h16-19,28H,3-15,20-23H2,1-2H3
InChIKeyIFMNJNUMHFUPRJ-UHFFFAOYSA-N
XLogP6.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(diheptylamino)pentyl 4-hydroxybenzoate 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

5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-[bis(2-hydroxyethyl)amino]ethanol;butyl 4-hydroxybenzoate
CID 158298173
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355

Frequently Asked Questions

What is the IUPAC name of 5-(diheptylamino)pentyl 4-hydroxybenzoate?
The IUPAC name of 5-(diheptylamino)pentyl 4-hydroxybenzoate (CID 139714343) is 5-(diheptylamino)pentyl 4-hydroxybenzoate.
What is the SMILES notation for 5-(diheptylamino)pentyl 4-hydroxybenzoate?
The canonical SMILES for 5-(diheptylamino)pentyl 4-hydroxybenzoate is CCCCCCCN(CCCCCCC)CCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 5-(diheptylamino)pentyl 4-hydroxybenzoate?
The InChIKey is IFMNJNUMHFUPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO3/c1-3-5-7-9-12-20-27(21-13-10-8-6-4-2)22-14-11-15-23-30-26(29)24-16-18-25(28)19-17-24/h16-19,28H,3-15,20-23H2,1-2H3.
What are the key properties of 5-(diheptylamino)pentyl 4-hydroxybenzoate?
5-(diheptylamino)pentyl 4-hydroxybenzoate has a molecular weight of 419.65 g/mol, XLogP of 6.96, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diheptylamino)pentyl 4-hydroxybenzoate is sourced from PubChem (CID 139714343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).