ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate

C26H33N3O2 — CID 123741643

IUPACethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate
SMILESCCOC(=O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1
InChIInChI=1S/C26H33N3O2/c1-2-31-25(30)22-3-4-23(24(14-22)28-17-18-6-9-27-10-7-18)29-26-8-5-19-11-20(15-26)13-21(12-19)16-26/h3-4,6-7,9-10,14,19-21,28-29H,2,5,8,11-13,15-17H2,1H3
InChIKeyXDHVNNJDPXBEST-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.64
Rot. Bonds7

About ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate

ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate (PubChem CID 123741643) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate
PubChem CID123741643
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Nameethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate
SMILESCCOC(=O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1
InChIInChI=1S/C26H33N3O2/c1-2-31-25(30)22-3-4-23(24(14-22)28-17-18-6-9-27-10-7-18)29-26-8-5-19-11-20(15-26)13-21(12-19)16-26/h3-4,6-7,9-10,14,19-21,28-29H,2,5,8,11-13,15-17H2,1H3
InChIKeyXDHVNNJDPXBEST-UHFFFAOYSA-N
XLogP5.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(benzylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)phenyl]-ethoxymethanol
CID 123606249
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CID 71745064
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 159145877
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CID 82778563
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
ethyl 3-methanimidoyl-4-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 142402015
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
propyl 4-(pyridin-4-ylmethylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate?
The IUPAC name of ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate (CID 123741643) is ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate.
What is the SMILES notation for ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate?
The canonical SMILES for ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate is CCOC(=O)c1ccc(NC23CCC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.
What is the InChIKey of ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate?
The InChIKey is XDHVNNJDPXBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-2-31-25(30)22-3-4-23(24(14-22)28-17-18-6-9-27-10-7-18)29-26-8-5-19-11-20(15-26)13-21(12-19)16-26/h3-4,6-7,9-10,14,19-21,28-29H,2,5,8,11-13,15-17H2,1H3.
What are the key properties of ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate?
ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate has a molecular weight of 419.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate is sourced from PubChem (CID 123741643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).