[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate

C22H29N3O4 — CID 7260860

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29N3O4/c1-25(2)18-5-3-4-17(9-18)20(27)29-13-19(26)23-21(28)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,23,24,26,28)
InChIKeyLKSQUDWJXKVXOT-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.70
Rot. Bonds5

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 7260860) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID7260860
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29N3O4/c1-25(2)18-5-3-4-17(9-18)20(27)29-13-19(26)23-21(28)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,23,24,26,28)
InChIKeyLKSQUDWJXKVXOT-UHFFFAOYSA-N
XLogP2.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3678302
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 4841465
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786029
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261040
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505271
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 7260860) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is LKSQUDWJXKVXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-25(2)18-5-3-4-17(9-18)20(27)29-13-19(26)23-21(28)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,23,24,26,28).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 399.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7260860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).