ethyl 2-(1-adamantylcarbamoylamino)benzoate

C20H26N2O3 — CID 108895961

IUPACethyl 2-(1-adamantylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c1-2-25-18(23)16-5-3-4-6-17(16)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
InChIKeyYFNMWHXGWINIKH-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.95
Rot. Bonds4

About ethyl 2-(1-adamantylcarbamoylamino)benzoate

ethyl 2-(1-adamantylcarbamoylamino)benzoate (PubChem CID 108895961) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 2-(1-adamantylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylcarbamoylamino)benzoate
PubChem CID108895961
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 2-(1-adamantylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c1-2-25-18(23)16-5-3-4-6-17(16)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
InChIKeyYFNMWHXGWINIKH-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate
CID 108501905
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189
ethyl 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)benzoate
CID 3679782
ethyl 2-(cycloheptylcarbamoylamino)benzoate
CID 108990696
ethyl 2-(propanoylamino)benzoate
CID 4190428
1-(1-adamantyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887719
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[[3-(methylcarbamoylamino)phenyl]carbamoylamino]benzoate
CID 134104797
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
ethyl 2-[(4-chlorophenyl)carbamoylamino]benzoate
CID 787988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantylcarbamoylamino)benzoate?
The IUPAC name of ethyl 2-(1-adamantylcarbamoylamino)benzoate (CID 108895961) is ethyl 2-(1-adamantylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 2-(1-adamantylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 2-(1-adamantylcarbamoylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-(1-adamantylcarbamoylamino)benzoate?
The InChIKey is YFNMWHXGWINIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-25-18(23)16-5-3-4-6-17(16)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 2-(1-adamantylcarbamoylamino)benzoate?
ethyl 2-(1-adamantylcarbamoylamino)benzoate has a molecular weight of 342.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylcarbamoylamino)benzoate is sourced from PubChem (CID 108895961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).