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

C151H188N10O12 — CID 157293220

IUPACethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/2C27H33NO2.2C26H32N2O2.C25H31N3O2.C20H27NO2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*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;1-2-30-24(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;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyBBAWBCWLIYPZFE-UHFFFAOYSA-N
MW2335.22 g/mol
LogP32.96
Rot. Bonds39

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

ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (PubChem CID 157293220) has the molecular formula C151H188N10O12 and a molecular weight of 2335.22 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
PubChem CID157293220
Molecular FormulaC151H188N10O12
Molecular Weight2335.22 g/mol
Exact Mass2333.44
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/2C27H33NO2.2C26H32N2O2.C25H31N3O2.C20H27NO2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*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;1-2-30-24(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;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3
InChIKeyBBAWBCWLIYPZFE-UHFFFAOYSA-N
XLogP32.96
TPSA295.53 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002335.22
LogP ≤ 532.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-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
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
Ethyl 3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzoate
CID 14722178
Ethyl 4-(1-adamantylamino)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 71767964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate (CID 157293220) is ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
The InChIKey is BBAWBCWLIYPZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33NO2.2C26H32N2O2.C25H31N3O2.C20H27NO2/c2*1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;2*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;1-2-30-24(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;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20/h2*3-9,13,20-22,28H,2,10-12,14-18H2,1H3;2*3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate?
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate has a molecular weight of 2335.22 g/mol, XLogP of 32.96, 39 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);bis(ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate is sourced from PubChem (CID 157293220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).