[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate

C24H32N2O6 — CID 16527888

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H32N2O6/c1-3-30-19-6-5-18(10-20(19)31-4-2)22(28)32-14-21(27)25-23(29)26-24-11-15-7-16(12-24)9-17(8-15)13-24/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKeyACELNIMEIYYMII-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.44
Rot. Bonds8

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 16527888) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID16527888
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H32N2O6/c1-3-30-19-6-5-18(10-20(19)31-4-2)22(28)32-14-21(27)25-23(29)26-24-11-15-7-16(12-24)9-17(8-15)13-24/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKeyACELNIMEIYYMII-UHFFFAOYSA-N
XLogP3.44
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3678302
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854032
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate (CID 16527888) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is ACELNIMEIYYMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-3-30-19-6-5-18(10-20(19)31-4-2)22(28)32-14-21(27)25-23(29)26-24-11-15-7-16(12-24)9-17(8-15)13-24/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H2,25,26,27,29).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 444.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 16527888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).