ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate

C129H159N11O10 — CID 161457027

IUPACethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.2C26H32N2O2.2C25H31N3O2/c1-2-30-27(29)22-9-8-21(26(16-22)28-17-18-6-4-3-5-7-18)15-25-23-11-19-10-20(13-23)14-24(25)12-19;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-26(29)21-4-3-20(25(15-21)28-16-17-5-7-27-8-6-17)14-24-22-10-18-9-19(12-22)13-23(24)11-18;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-30-25(29)19-4-3-18(24(13-19)27-14-22-5-6-26-15-28-22)12-23-20-8-16-7-17(10-20)11-21(23)9-16/h3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3
InChIKeyWBHCAHPSLOCEAI-UHFFFAOYSA-N
MW2023.76 g/mol
LogP27.11
Rot. Bonds35

About ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate

ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 161457027) has the molecular formula C129H159N11O10 and a molecular weight of 2023.76 g/mol. Its IUPAC name is ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID161457027
Molecular FormulaC129H159N11O10
Molecular Weight2023.76 g/mol
Exact Mass2022.23
IUPAC Nameethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1
InChIInChI=1S/C27H33NO2.2C26H32N2O2.2C25H31N3O2/c1-2-30-27(29)22-9-8-21(26(16-22)28-17-18-6-4-3-5-7-18)15-25-23-11-19-10-20(13-23)14-24(25)12-19;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-26(29)21-4-3-20(25(15-21)28-16-17-5-7-27-8-6-17)14-24-22-10-18-9-19(12-22)13-23(24)11-18;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-30-25(29)19-4-3-18(24(13-19)27-14-22-5-6-26-15-28-22)12-23-20-8-16-7-17(10-20)11-21(23)9-16/h3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3
InChIKeyWBHCAHPSLOCEAI-UHFFFAOYSA-N
XLogP27.11
TPSA268.99 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002023.76
LogP ≤ 527.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (CID 161457027) is ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is WBHCAHPSLOCEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.2C26H32N2O2.2C25H31N3O2/c1-2-30-27(29)22-9-8-21(26(16-22)28-17-18-6-4-3-5-7-18)15-25-23-11-19-10-20(13-23)14-24(25)12-19;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-26(29)21-4-3-20(25(15-21)28-16-17-5-7-27-8-6-17)14-24-22-10-18-9-19(12-22)13-23(24)11-18;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-30-25(29)19-4-3-18(24(13-19)27-14-22-5-6-26-15-28-22)12-23-20-8-16-7-17(10-20)11-21(23)9-16/h3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3.
What are the key properties of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 2023.76 g/mol, XLogP of 27.11, 35 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 161457027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).