pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate

C33H52N2O2 — CID 20525761

IUPACpyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-31-24-21-30(22-25-31)23-26-33(36)37-32-20-19-27-34-29-32/h19-22,24-25,27,29,35H,2-18,23,26,28H2,1H3
InChIKeyXCQHJYGYYOJUHE-UHFFFAOYSA-N
MW508.79 g/mol
LogP9.68
Rot. Bonds23

About pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate

pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate (PubChem CID 20525761) has the molecular formula C33H52N2O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate.

Molecular Properties

Compound Namepyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
PubChem CID20525761
Molecular FormulaC33H52N2O2
Molecular Weight508.79 g/mol
Exact Mass508.40
IUPAC Namepyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-31-24-21-30(22-25-31)23-26-33(36)37-32-20-19-27-34-29-32/h19-22,24-25,27,29,35H,2-18,23,26,28H2,1H3
InChIKeyXCQHJYGYYOJUHE-UHFFFAOYSA-N
XLogP9.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 59.68
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

phenyl 3-[4-(decylamino)phenyl]propanoate
CID 20525929
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
methyl 4-(4-hexylanilino)butanoate
CID 142177665
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
(4-hexadecylphenyl) dodecanoate
CID 70230954
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
[4-(heptadecylamino)phenyl] 2-oxopropanoate
CID 70544891
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate?
The IUPAC name of pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate (CID 20525761) is pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate.
What is the SMILES notation for pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate?
The canonical SMILES for pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate is CCCCCCCCCCCCCCCCCCCNc1ccc(CCC(=O)Oc2cccnc2)cc1.
What is the InChIKey of pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate?
The InChIKey is XCQHJYGYYOJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-35-31-24-21-30(22-25-31)23-26-33(36)37-32-20-19-27-34-29-32/h19-22,24-25,27,29,35H,2-18,23,26,28H2,1H3.
What are the key properties of pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate?
pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate has a molecular weight of 508.79 g/mol, XLogP of 9.68, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 3-[4-(nonadecylamino)phenyl]propanoate is sourced from PubChem (CID 20525761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).