ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate

C21H28N2O3 — CID 2926457

IUPACethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3/c1-2-26-19(24)17-3-5-18(6-4-17)23-20(25)22-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3,(H2,22,23,25)
InChIKeyPYONFSYHMGFOLY-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate

ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate (PubChem CID 2926457) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
PubChem CID2926457
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3/c1-2-26-19(24)17-3-5-18(6-4-17)23-20(25)22-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3,(H2,22,23,25)
InChIKeyPYONFSYHMGFOLY-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate (CID 2926457) is ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate?
The InChIKey is PYONFSYHMGFOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-26-19(24)17-3-5-18(6-4-17)23-20(25)22-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16H,2,7-13H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate?
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate has a molecular weight of 356.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 2926457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).