3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide

C41H68N4O2 — CID 139955530

IUPAC3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCN(CCCC)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCN(CCCC)CCCCCCC)cc2)cc1
InChIInChI=1S/C41H68N4O2/c1-5-9-13-15-17-31-44(29-11-7-3)33-27-40(46)42-38-23-19-36(20-24-38)35-37-21-25-39(26-22-37)43-41(47)28-34-45(30-12-8-4)32-18-16-14-10-6-2/h19-26H,5-18,27-35H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyPODBQDDFDLUOOG-UHFFFAOYSA-N
MW649.02 g/mol
LogP10.08
Rot. Bonds28

About 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide

3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (PubChem CID 139955530) has the molecular formula C41H68N4O2 and a molecular weight of 649.02 g/mol. Its IUPAC name is 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
PubChem CID139955530
Molecular FormulaC41H68N4O2
Molecular Weight649.02 g/mol
Exact Mass648.53
IUPAC Name3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
SMILESCCCCCCCN(CCCC)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCN(CCCC)CCCCCCC)cc2)cc1
InChIInChI=1S/C41H68N4O2/c1-5-9-13-15-17-31-44(29-11-7-3)33-27-40(46)42-38-23-19-36(20-24-38)35-37-21-25-39(26-22-37)43-41(47)28-34-45(30-12-8-4)32-18-16-14-10-6-2/h19-26H,5-18,27-35H2,1-4H3,(H,42,46)(H,43,47)
InChIKeyPODBQDDFDLUOOG-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

4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
3-(dibutylamino)-N-[6-[3-(dibutylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide
CID 54263970
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-heptylphenyl)heptanamide
CID 101077737
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
N-(4-ethylphenyl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141316

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The IUPAC name of 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide (CID 139955530) is 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The canonical SMILES for 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is CCCCCCCN(CCCC)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCN(CCCC)CCCCCCC)cc2)cc1.
What is the InChIKey of 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
The InChIKey is PODBQDDFDLUOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O2/c1-5-9-13-15-17-31-44(29-11-7-3)33-27-40(46)42-38-23-19-36(20-24-38)35-37-21-25-39(26-22-37)43-41(47)28-34-45(30-12-8-4)32-18-16-14-10-6-2/h19-26H,5-18,27-35H2,1-4H3,(H,42,46)(H,43,47).
What are the key properties of 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide?
3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide 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 3-[butyl(heptyl)amino]-N-[4-[[4-[3-[butyl(heptyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide is sourced from PubChem (CID 139955530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).