3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide

C33H54N4O — CID 10885861

IUPAC3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C33H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-36-33(38)24-28-37(29-31-22-17-20-25-34-31)30-32-23-18-21-26-35-32/h17-18,20-23,25-26H,2-16,19,24,27-30H2,1H3,(H,36,38)
InChIKeyANOCPZKGGAYCCO-UHFFFAOYSA-N
MW522.82 g/mol
LogP8.25
Rot. Bonds24

About 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide

3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide (PubChem CID 10885861) has the molecular formula C33H54N4O and a molecular weight of 522.82 g/mol. Its IUPAC name is 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide.

Molecular Properties

Compound Name3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
PubChem CID10885861
Molecular FormulaC33H54N4O
Molecular Weight522.82 g/mol
Exact Mass522.43
IUPAC Name3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C33H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-36-33(38)24-28-37(29-31-22-17-20-25-34-31)30-32-23-18-21-26-35-32/h17-18,20-23,25-26H,2-16,19,24,27-30H2,1H3,(H,36,38)
InChIKeyANOCPZKGGAYCCO-UHFFFAOYSA-N
XLogP8.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 11114644
3-[acetyl(pyridin-2-ylmethyl)amino]-N-pentylpropanamide
CID 113120223
2-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-pentylacetamide
CID 113151480
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[acetyl(pyridin-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113120216
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779

Frequently Asked Questions

What is the IUPAC name of 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?
The IUPAC name of 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide (CID 10885861) is 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide.
What is the SMILES notation for 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?
The canonical SMILES for 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide is CCCCCCCCCCCCCCCCCCNC(=O)CCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?
The InChIKey is ANOCPZKGGAYCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-36-33(38)24-28-37(29-31-22-17-20-25-34-31)30-32-23-18-21-26-35-32/h17-18,20-23,25-26H,2-16,19,24,27-30H2,1H3,(H,36,38).
What are the key properties of 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide?
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide has a molecular weight of 522.82 g/mol, XLogP of 8.25, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide is sourced from PubChem (CID 10885861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).