ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate

C58H78ClN5O6 — CID 161070883

IUPACethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-24(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;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3
InChIKeyUEQGUDYTJPHQIK-UHFFFAOYSA-N
MW976.74 g/mol
LogP13.12
Rot. Bonds15

About ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate

ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate (PubChem CID 161070883) has the molecular formula C58H78ClN5O6 and a molecular weight of 976.74 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
PubChem CID161070883
Molecular FormulaC58H78ClN5O6
Molecular Weight976.74 g/mol
Exact Mass975.56
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-24(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;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3
InChIKeyUEQGUDYTJPHQIK-UHFFFAOYSA-N
XLogP13.12
TPSA168.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.74
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate with MolForge

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Related Compounds

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
ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;bis(ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate);ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate
CID 159145877
adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate
CID 160955909
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-(pyridin-4-ylmethylamino)-4-(3-tricyclo[4.3.1.13,8]undecanylamino)benzoate
CID 123741643
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc
CID 157294481
N-ethyl-4-methyl-3-(pyrimidin-4-ylmethylamino)benzamide
CID 62748907
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate
CID 159132138
ethyl 3-(cyclohexylcarbamoylamino)-4-methylbenzoate
CID 100744542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate (CID 161070883) is ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate is CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1C.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
The InChIKey is UEQGUDYTJPHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C17H25NO2.C16H22ClNO2/c1-2-30-24(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;1-3-20-17(19)15-11-16(18)14(9-12(15)2)10-13-7-5-4-6-8-13;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11/h3-6,10,16-19,27H,2,7-9,11-15H2,1H3;9,11,13H,3-8,10,18H2,1-2H3;9-11H,2-8,18H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate?
ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate has a molecular weight of 976.74 g/mol, XLogP of 13.12, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-methylbenzoate is sourced from PubChem (CID 161070883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).