3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide

C43H72N4O2 — CID 139954936

IUPAC3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCN(CCCCC)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(CCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C43H72N4O2/c1-5-9-13-15-19-31-46(29-17-11-7-3)33-27-42(48)44-40-25-21-23-38(36-40)35-39-24-22-26-41(37-39)45-43(49)28-34-47(30-18-12-8-4)32-20-16-14-10-6-2/h21-26,36-37H,5-20,27-35H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyYRZBJRVGXMFGIN-UHFFFAOYSA-N
MW677.08 g/mol
LogP10.86
Rot. Bonds30

About 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide

3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (PubChem CID 139954936) has the molecular formula C43H72N4O2 and a molecular weight of 677.08 g/mol. Its IUPAC name is 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
PubChem CID139954936
Molecular FormulaC43H72N4O2
Molecular Weight677.08 g/mol
Exact Mass676.57
IUPAC Name3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCN(CCCCC)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(CCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C43H72N4O2/c1-5-9-13-15-19-31-46(29-17-11-7-3)33-27-42(48)44-40-25-21-23-38(36-40)35-39-24-22-26-41(37-39)45-43(49)28-34-47(30-18-12-8-4)32-20-16-14-10-6-2/h21-26,36-37H,5-20,27-35H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyYRZBJRVGXMFGIN-UHFFFAOYSA-N
XLogP10.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.08
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide 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-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392

Frequently Asked Questions

What is the IUPAC name of 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The IUPAC name of 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (CID 139954936) is 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The canonical SMILES for 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is CCCCCCCN(CCCCC)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(CCCCC)CCCCCCC)c2)c1.
What is the InChIKey of 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The InChIKey is YRZBJRVGXMFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N4O2/c1-5-9-13-15-19-31-46(29-17-11-7-3)33-27-42(48)44-40-25-21-23-38(36-40)35-39-24-22-26-41(37-39)45-43(49)28-34-47(30-18-12-8-4)32-20-16-14-10-6-2/h21-26,36-37H,5-20,27-35H2,1-4H3,(H,44,48)(H,45,49).
What are the key properties of 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide has a molecular weight of 677.08 g/mol, XLogP of 10.86, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is sourced from PubChem (CID 139954936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).