[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C23H31NO5 — CID 7903408

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC
InChIInChI=1S/C23H31NO5/c1-3-28-20-9-18(4-5-19(20)27-2)22(26)29-13-21(25)24-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h4-5,9,15-17H,3,6-8,10-14H2,1-2H3,(H,24,25)
InChIKeyARABFXVBDKBGCV-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.58
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7903408) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7903408
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC
InChIInChI=1S/C23H31NO5/c1-3-28-20-9-18(4-5-19(20)27-2)22(26)29-13-21(25)24-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h4-5,9,15-17H,3,6-8,10-14H2,1-2H3,(H,24,25)
InChIKeyARABFXVBDKBGCV-UHFFFAOYSA-N
XLogP3.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359024
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
N'-[2-(1-adamantyl)acetyl]-3-ethoxy-4-methoxybenzohydrazide
CID 26177229
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108870429

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7903408) is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is ARABFXVBDKBGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-3-28-20-9-18(4-5-19(20)27-2)22(26)29-13-21(25)24-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h4-5,9,15-17H,3,6-8,10-14H2,1-2H3,(H,24,25).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 401.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7903408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).