N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide

C40H66N4O2 — CID 139954652

IUPACN-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
SMILESCCCCCCN(CCCCCC)CNC(=O)c1ccc(-c2ccc(C(=O)NCN(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C40H66N4O2/c1-5-9-13-17-29-43(30-18-14-10-6-2)33-41-39(45)37-25-21-35(22-26-37)36-23-27-38(28-24-36)40(46)42-34-44(31-19-15-11-7-3)32-20-16-12-8-4/h21-28H,5-20,29-34H2,1-4H3,(H,41,45)(H,42,46)
InChIKeySSYIBYOPFXDEBE-UHFFFAOYSA-N
MW634.99 g/mol
LogP9.65
Rot. Bonds27

About N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide

N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide (PubChem CID 139954652) has the molecular formula C40H66N4O2 and a molecular weight of 634.99 g/mol. Its IUPAC name is N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
PubChem CID139954652
Molecular FormulaC40H66N4O2
Molecular Weight634.99 g/mol
Exact Mass634.52
IUPAC NameN-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
SMILESCCCCCCN(CCCCCC)CNC(=O)c1ccc(-c2ccc(C(=O)NCN(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C40H66N4O2/c1-5-9-13-17-29-43(30-18-14-10-6-2)33-41-39(45)37-25-21-35(22-26-37)36-23-27-38(28-24-36)40(46)42-34-44(31-19-15-11-7-3)32-20-16-12-8-4/h21-28H,5-20,29-34H2,1-4H3,(H,41,45)(H,42,46)
InChIKeySSYIBYOPFXDEBE-UHFFFAOYSA-N
XLogP9.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.99
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide 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

N-[(dipentylamino)methyl]-4-[4-[(dipentylamino)methylcarbamoyl]phenyl]benzamide
CID 139955623
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139954884
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955599
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
N-[(hexylamino)methyl]-4-[4-[(hexylamino)methyl-pentylcarbamoyl]phenyl]-N-pentylbenzamide
CID 139955775
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-butyl-4-phenylbenzamide
CID 3637649

Frequently Asked Questions

What is the IUPAC name of N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide (CID 139954652) is N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide is CCCCCCN(CCCCCC)CNC(=O)c1ccc(-c2ccc(C(=O)NCN(CCCCCC)CCCCCC)cc2)cc1.
What is the InChIKey of N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide?
The InChIKey is SSYIBYOPFXDEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N4O2/c1-5-9-13-17-29-43(30-18-14-10-6-2)33-41-39(45)37-25-21-35(22-26-37)36-23-27-38(28-24-36)40(46)42-34-44(31-19-15-11-7-3)32-20-16-12-8-4/h21-28H,5-20,29-34H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide?
N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide has a molecular weight of 634.99 g/mol, XLogP of 9.65, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 139954652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).