ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate

C121H142F2N8O12 — CID 158706466

IUPACethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)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/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C9H7F2NO4/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;1-2-30-25(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;1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/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;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3;3-4H,2H2,1H3
InChIKeyIIEDETKIHMXVGA-UHFFFAOYSA-N
MW1938.51 g/mol
LogP26.19
Rot. Bonds33

About ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate

ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate (PubChem CID 158706466) has the molecular formula C121H142F2N8O12 and a molecular weight of 1938.51 g/mol. Its IUPAC name is ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate
PubChem CID158706466
Molecular FormulaC121H142F2N8O12
Molecular Weight1938.51 g/mol
Exact Mass1937.07
IUPAC Nameethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)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/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C9H7F2NO4/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;1-2-30-25(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;1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/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;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3;3-4H,2H2,1H3
InChIKeyIIEDETKIHMXVGA-UHFFFAOYSA-N
XLogP26.19
TPSA252.64 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.51
LogP ≤ 526.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate with MolForge

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Related Compounds

[3-[2-[3-Fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 123254349
Methyl 3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]-1-methylindole-6-carboxylate
CID 130208291
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-propanoylanilino]pyrimidin-4-yl]amino]phenyl]propan-2-one;methyl 5-amino-2-[(4-methylpiperazin-1-yl)methyl]benzoate;methyl 2-(bromomethyl)-5-nitrobenzoate;methyl 5-[[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoate;methyl 2-methyl-5-nitrobenzoate;methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-nitrobenzoate
CID 160105246
2-hydroxyethyl 5-amino-2-methylbenzoate;2-hydroxyethyl 5-[[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]pyrimidin-2-yl]amino]-2-methylbenzoate;bis(2-hydroxyethyl 2-methyl-5-nitrobenzoate);2-methyl-5-nitrobenzoic acid
CID 160453471
Methyl 3-nitro-2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzoate
CID 169123599
10-Fluoro-11-methyl-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002131
11-Fluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170004146
10,11-Difluoro-23-nitro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170004233
Ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate
CID 22142722
Ethyl 4-(4-fluorophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate;ethyl 4-(3-nitrophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylate
CID 70208190
Propyl 3-[3-[[[4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
CID 71043102
Ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate
CID 90876014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate (CID 158706466) is ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(N(Cc2ccccc2)Cc2ccccc2)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-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The InChIKey is IIEDETKIHMXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C9H7F2NO4/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;1-2-30-25(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;1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/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;3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3;3-4H,2H2,1H3.
What are the key properties of ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate has a molecular weight of 1938.51 g/mol, XLogP of 26.19, 33 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 2,4-difluoro-5-nitrobenzoate is sourced from PubChem (CID 158706466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).