ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate

C127H156N6O12 — CID 160606578

IUPACethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)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([N+](=O)[O-])c1
InChIInChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C20H25NO4.C20H27NO2/c1-2-37-34(36)29-14-13-28(20-32-30-16-26-15-27(18-30)19-31(32)17-26)33(21-29)35(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25;1-2-30-27(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;1-2-30-26(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;1-2-25-20(22)15-4-3-14(19(11-15)21(23)24)10-18-16-6-12-5-13(8-16)9-17(18)7-12;1-2-23-20(22)15-4-3-14(19(21)11-15)10-18-16-6-12-5-13(8-16)9-17(18)7-12/h3-14,21,26-27,30-32H,2,15-20,22-23H2,1H3;3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-4,11-13,16-18H,2,5-10H2,1H3;3-4,11-13,16-18H,2,5-10,21H2,1H3
InChIKeyREYHLALQJSJRAC-UHFFFAOYSA-N
MW1958.67 g/mol
LogP27.71
Rot. Bonds32

About ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate

ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate (PubChem CID 160606578) has the molecular formula C127H156N6O12 and a molecular weight of 1958.67 g/mol. Its IUPAC name is ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate
PubChem CID160606578
Molecular FormulaC127H156N6O12
Molecular Weight1958.67 g/mol
Exact Mass1957.18
IUPAC Nameethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)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([N+](=O)[O-])c1
InChIInChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C20H25NO4.C20H27NO2/c1-2-37-34(36)29-14-13-28(20-32-30-16-26-15-27(18-30)19-31(32)17-26)33(21-29)35(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25;1-2-30-27(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;1-2-30-26(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;1-2-25-20(22)15-4-3-14(19(11-15)21(23)24)10-18-16-6-12-5-13(8-16)9-17(18)7-12;1-2-23-20(22)15-4-3-14(19(21)11-15)10-18-16-6-12-5-13(8-16)9-17(18)7-12/h3-14,21,26-27,30-32H,2,15-20,22-23H2,1H3;3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-4,11-13,16-18H,2,5-10H2,1H3;3-4,11-13,16-18H,2,5-10,21H2,1H3
InChIKeyREYHLALQJSJRAC-UHFFFAOYSA-N
XLogP27.71
TPSA240.85 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.67
LogP ≤ 527.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate (CID 160606578) is ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N)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([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate?
The InChIKey is REYHLALQJSJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C20H25NO4.C20H27NO2/c1-2-37-34(36)29-14-13-28(20-32-30-16-26-15-27(18-30)19-31(32)17-26)33(21-29)35(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25;1-2-30-27(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;1-2-30-26(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;1-2-25-20(22)15-4-3-14(19(11-15)21(23)24)10-18-16-6-12-5-13(8-16)9-17(18)7-12;1-2-23-20(22)15-4-3-14(19(21)11-15)10-18-16-6-12-5-13(8-16)9-17(18)7-12/h3-14,21,26-27,30-32H,2,15-20,22-23H2,1H3;3-9,16,19-20,23-25,28H,2,10-15,17H2,1H3;3-8,15,18-19,22-24,28H,2,9-14,16H2,1H3;3-4,11-13,16-18H,2,5-10H2,1H3;3-4,11-13,16-18H,2,5-10,21H2,1H3.
What are the key properties of ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate?
ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate has a molecular weight of 1958.67 g/mol, XLogP of 27.71, 32 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-adamantylmethyl)-3-aminobenzoate;ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate is sourced from PubChem (CID 160606578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).