4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide

C41H68N4O2 — CID 139954348

IUPAC4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
SMILESCCCCCCCCCN(C)CCCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCCN(C)CCCCCCCCC)c2)c1
InChIInChI=1S/C41H68N4O2/c1-5-7-9-11-13-15-17-29-44(3)31-21-27-40(46)42-38-25-19-23-36(34-38)33-37-24-20-26-39(35-37)43-41(47)28-22-32-45(4)30-18-16-14-12-10-8-6-2/h19-20,23-26,34-35H,5-18,21-22,27-33H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyAQHCXMYOAZEWJT-UHFFFAOYSA-N
MW649.02 g/mol
LogP10.08
Rot. Bonds28

About 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide

4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide (PubChem CID 139954348) has the molecular formula C41H68N4O2 and a molecular weight of 649.02 g/mol. Its IUPAC name is 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
PubChem CID139954348
Molecular FormulaC41H68N4O2
Molecular Weight649.02 g/mol
Exact Mass648.53
IUPAC Name4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
SMILESCCCCCCCCCN(C)CCCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCCN(C)CCCCCCCCC)c2)c1
InChIInChI=1S/C41H68N4O2/c1-5-7-9-11-13-15-17-29-44(3)31-21-27-40(46)42-38-25-19-23-36(34-38)33-37-24-20-26-39(35-37)43-41(47)28-22-32-45(4)30-18-16-14-12-10-8-6-2/h19-20,23-26,34-35H,5-18,21-22,27-33H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyAQHCXMYOAZEWJT-UHFFFAOYSA-N
XLogP10.08
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 510.08
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

3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
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
N-(3-ethylphenyl)decanamide
CID 4053743
N-[4-(3-acetamidophenyl)phenyl]-5-[methyl(pentyl)amino]pentanamide
CID 25029477
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
3-[butyl(methyl)amino]-N-[3-(dimethylamino)phenyl]propanamide
CID 108795391
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The IUPAC name of 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide (CID 139954348) is 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide.
What is the SMILES notation for 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The canonical SMILES for 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide is CCCCCCCCCN(C)CCCC(=O)Nc1cccc(Cc2cccc(NC(=O)CCCN(C)CCCCCCCCC)c2)c1.
What is the InChIKey of 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
The InChIKey is AQHCXMYOAZEWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O2/c1-5-7-9-11-13-15-17-29-44(3)31-21-27-40(46)42-38-25-19-23-36(34-38)33-37-24-20-26-39(35-37)43-41(47)28-22-32-45(4)30-18-16-14-12-10-8-6-2/h19-20,23-26,34-35H,5-18,21-22,27-33H2,1-4H3,(H,42,46)(H,43,47).
What are the key properties of 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide?
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide has a molecular weight of 649.02 g/mol, XLogP of 10.08, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide is sourced from PubChem (CID 139954348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).