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

C112H135N7O8 — CID 158441999

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
SMILESCCOC(=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/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/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
InChIKeyHCXYIXKDUBIIGY-UHFFFAOYSA-N
MW1707.35 g/mol
LogP24.14
Rot. Bonds30

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 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 (PubChem CID 158441999) has the molecular formula C112H135N7O8 and a molecular weight of 1707.35 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.

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
PubChem CID158441999
Molecular FormulaC112H135N7O8
Molecular Weight1707.35 g/mol
Exact Mass1706.04
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
SMILESCCOC(=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/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/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
InChIKeyHCXYIXKDUBIIGY-UHFFFAOYSA-N
XLogP24.14
TPSA183.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001707.35
LogP ≤ 524.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 with MolForge

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Related Compounds

Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
Methyl 3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylate
CID 53318249
Ethyl 3-{[2-(3-pyridinyl)-4-quinazolinyl]amino}benzoate hydrochloride
CID 1186126
Ethyl 3-[(2-(3-pyridyl)quinazolin-4-yl)amino]benzoate, chloride
CID 2790335
Ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
CID 14722177
methyl 4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoate
CID 44453955
Ethyl 3-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027207

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?
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 (CID 158441999) 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.
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?
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 is 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?
The InChIKey is HCXYIXKDUBIIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2/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/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.
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 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 has a molecular weight of 1707.35 g/mol, XLogP of 24.14, 30 rotatable bonds, 3 hydrogen bond donors, and 15 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 is sourced from PubChem (CID 158441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).