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

C43H72N4O2 — CID 139955149

IUPAC3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCCCCCN(C)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(C)CCCCCCCCCCC)c2)c1
InChIInChI=1S/C43H72N4O2/c1-5-7-9-11-13-15-17-19-21-31-46(3)33-29-42(48)44-40-27-23-25-38(36-40)35-39-26-24-28-41(37-39)45-43(49)30-34-47(4)32-22-20-18-16-14-12-10-8-6-2/h23-28,36-37H,5-22,29-35H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyTWODOBLJMGJPDG-UHFFFAOYSA-N
MW677.08 g/mol
LogP10.86
Rot. Bonds30

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

3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (PubChem CID 139955149) has the molecular formula C43H72N4O2 and a molecular weight of 677.08 g/mol. Its IUPAC name is 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
PubChem CID139955149
Molecular FormulaC43H72N4O2
Molecular Weight677.08 g/mol
Exact Mass676.57
IUPAC Name3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCCCCCN(C)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(C)CCCCCCCCCCC)c2)c1
InChIInChI=1S/C43H72N4O2/c1-5-7-9-11-13-15-17-19-21-31-46(3)33-29-42(48)44-40-27-23-25-38(36-40)35-39-26-24-28-41(37-39)45-43(49)30-34-47(4)32-22-20-18-16-14-12-10-8-6-2/h23-28,36-37H,5-22,29-35H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyTWODOBLJMGJPDG-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'}

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Related Compounds

4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
3-[butyl(methyl)amino]-N-[3-(dimethylamino)phenyl]propanamide
CID 108795391
N-(3-ethylphenyl)decanamide
CID 4053743
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
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
N-[4-(3-acetamidophenyl)phenyl]-5-[methyl(pentyl)amino]pentanamide
CID 25029477

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The IUPAC name of 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (CID 139955149) is 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The canonical SMILES for 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is CCCCCCCCCCCN(C)CCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCN(C)CCCCCCCCCCC)c2)c1.
What is the InChIKey of 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The InChIKey is TWODOBLJMGJPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N4O2/c1-5-7-9-11-13-15-17-19-21-31-46(3)33-29-42(48)44-40-27-23-25-38(36-40)35-39-26-24-28-41(37-39)45-43(49)30-34-47(4)32-22-20-18-16-14-12-10-8-6-2/h23-28,36-37H,5-22,29-35H2,1-4H3,(H,44,48)(H,45,49).
What are the key properties of 3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)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-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is sourced from PubChem (CID 139955149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).