N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide

C50H86N4O2 — CID 139954884

IUPACN-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCCN(CCCCCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C50H86N4O2/c1-5-9-13-17-21-25-41-53(39-23-19-15-11-7-3)43-27-37-51-49(55)47-33-29-45(30-34-47)46-31-35-48(36-32-46)50(56)52-38-28-44-54(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3,(H,51,55)(H,52,56)
InChIKeyYDQJUZRGARXROD-UHFFFAOYSA-N
MW775.26 g/mol
LogP12.86
Rot. Bonds37

About N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide

N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide (PubChem CID 139954884) has the molecular formula C50H86N4O2 and a molecular weight of 775.26 g/mol. Its IUPAC name is N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
PubChem CID139954884
Molecular FormulaC50H86N4O2
Molecular Weight775.26 g/mol
Exact Mass774.68
IUPAC NameN-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
SMILESCCCCCCCCN(CCCCCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C50H86N4O2/c1-5-9-13-17-21-25-41-53(39-23-19-15-11-7-3)43-27-37-51-49(55)47-33-29-45(30-34-47)46-31-35-48(36-32-46)50(56)52-38-28-44-54(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3,(H,51,55)(H,52,56)
InChIKeyYDQJUZRGARXROD-UHFFFAOYSA-N
XLogP12.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]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-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686
N-[3-[octyl(pentyl)amino]propyl]-4-[4-[3-[octyl(pentyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139956044
N-[3-[butyl(octyl)amino]propyl]-4-[4-[3-[butyl(octyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955599
N-[2-[heptyl(pentyl)amino]ethyl]-4-[4-[2-[heptyl(pentyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139954407
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[2-[butyl(octyl)amino]ethyl]-4-[4-[2-[butyl(octyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 139955241
N-[(dihexylamino)methyl]-4-[4-[(dihexylamino)methylcarbamoyl]phenyl]benzamide
CID 139954652
N-[(dipentylamino)methyl]-4-[4-[(dipentylamino)methylcarbamoyl]phenyl]benzamide
CID 139955623
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-butyl-4-phenylbenzamide
CID 3637649

Frequently Asked Questions

What is the IUPAC name of N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide (CID 139954884) is N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide is CCCCCCCCN(CCCCCCC)CCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
The InChIKey is YDQJUZRGARXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N4O2/c1-5-9-13-17-21-25-41-53(39-23-19-15-11-7-3)43-27-37-51-49(55)47-33-29-45(30-34-47)46-31-35-48(36-32-46)50(56)52-38-28-44-54(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-44H2,1-4H3,(H,51,55)(H,52,56).
What are the key properties of N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide?
N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide has a molecular weight of 775.26 g/mol, XLogP of 12.86, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[heptyl(octyl)amino]propyl]-4-[4-[3-[heptyl(octyl)amino]propylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 139954884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).