4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide

C47H80N4O2 — CID 139955611

IUPAC4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
SMILESCCCCCCCCN(CCCCC)CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCN(CCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C47H80N4O2/c1-5-9-13-15-17-21-37-50(35-19-11-7-3)39-23-25-46(52)48-44-31-27-42(28-32-44)41-43-29-33-45(34-30-43)49-47(53)26-24-40-51(36-20-12-8-4)38-22-18-16-14-10-6-2/h27-34H,5-26,35-41H2,1-4H3,(H,48,52)(H,49,53)
InChIKeyYJMMNZNVPJZMDN-UHFFFAOYSA-N
MW733.18 g/mol
LogP12.42
Rot. Bonds34

About 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide

4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide (PubChem CID 139955611) has the molecular formula C47H80N4O2 and a molecular weight of 733.18 g/mol. Its IUPAC name is 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
PubChem CID139955611
Molecular FormulaC47H80N4O2
Molecular Weight733.18 g/mol
Exact Mass732.63
IUPAC Name4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
SMILESCCCCCCCCN(CCCCC)CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCN(CCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C47H80N4O2/c1-5-9-13-15-17-21-37-50(35-19-11-7-3)39-23-25-46(52)48-44-31-27-42(28-32-44)41-43-29-33-45(34-30-43)49-47(53)26-24-40-51(36-20-12-8-4)38-22-18-16-14-10-6-2/h27-34H,5-26,35-41H2,1-4H3,(H,48,52)(H,49,53)
InChIKeyYJMMNZNVPJZMDN-UHFFFAOYSA-N
XLogP12.42
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide with MolForge

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Related Compounds

3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955530
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
N-(4-heptylphenyl)heptanamide
CID 101077737
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
N-(4-acetamidophenyl)hexanamide
CID 4953736

Frequently Asked Questions

What is the IUPAC name of 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The IUPAC name of 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide (CID 139955611) is 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The canonical SMILES for 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide is CCCCCCCCN(CCCCC)CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCN(CCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The InChIKey is YJMMNZNVPJZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80N4O2/c1-5-9-13-15-17-21-37-50(35-19-11-7-3)39-23-25-46(52)48-44-31-27-42(28-32-44)41-43-29-33-45(34-30-43)49-47(53)26-24-40-51(36-20-12-8-4)38-22-18-16-14-10-6-2/h27-34H,5-26,35-41H2,1-4H3,(H,48,52)(H,49,53).
What are the key properties of 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide has a molecular weight of 733.18 g/mol, XLogP of 12.42, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 139955611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).