ethyl 4-(1-adamantylmethylamino)benzoate

C20H27NO2 — CID 57474987

IUPACethyl 4-(1-adamantylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-2-23-19(22)17-3-5-18(6-4-17)21-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,21H,2,7-13H2,1H3
InChIKeyZXLUHTIHYFLYCQ-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.49
Rot. Bonds5

About ethyl 4-(1-adamantylmethylamino)benzoate

ethyl 4-(1-adamantylmethylamino)benzoate (PubChem CID 57474987) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethylamino)benzoate
PubChem CID57474987
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl 4-(1-adamantylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H27NO2/c1-2-23-19(22)17-3-5-18(6-4-17)21-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,21H,2,7-13H2,1H3
InChIKeyZXLUHTIHYFLYCQ-UHFFFAOYSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400595
1-adamantylmethyl 4-(methanesulfonamido)benzoate
CID 5305298
ethyl 4-[(adamantane-1-carbonylamino)sulfamoyl]benzoate
CID 4248662
ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43139256
ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
CID 3220815
ethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoate
CID 23623126
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
ethyl 4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 29470932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethylamino)benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethylamino)benzoate (CID 57474987) is ethyl 4-(1-adamantylmethylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethylamino)benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethylamino)benzoate is CCOC(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-(1-adamantylmethylamino)benzoate?
The InChIKey is ZXLUHTIHYFLYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-23-19(22)17-3-5-18(6-4-17)21-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,21H,2,7-13H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethylamino)benzoate?
ethyl 4-(1-adamantylmethylamino)benzoate has a molecular weight of 313.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethylamino)benzoate is sourced from PubChem (CID 57474987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).