[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate

C22H28ClNO5 — CID 7359024

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc(Cl)c1O
InChIInChI=1S/C22H28ClNO5/c1-2-28-18-7-16(6-17(23)20(18)26)21(27)29-11-19(25)24-12-22-8-13-3-14(9-22)5-15(4-13)10-22/h6-7,13-15,26H,2-5,8-12H2,1H3,(H,24,25)
InChIKeyHDFSZYSUQRWAFF-UHFFFAOYSA-N
MW421.92 g/mol
LogP3.93
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate (PubChem CID 7359024) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
PubChem CID7359024
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc(Cl)c1O
InChIInChI=1S/C22H28ClNO5/c1-2-28-18-7-16(6-17(23)20(18)26)21(27)29-11-19(25)24-12-22-8-13-3-14(9-22)5-15(4-13)10-22/h6-7,13-15,26H,2-5,8-12H2,1H3,(H,24,25)
InChIKeyHDFSZYSUQRWAFF-UHFFFAOYSA-N
XLogP3.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-(3-acetamidoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7358995
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359100
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359007
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359099
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate (CID 7359024) is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate is CCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc(Cl)c1O.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate?
The InChIKey is HDFSZYSUQRWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO5/c1-2-28-18-7-16(6-17(23)20(18)26)21(27)29-11-19(25)24-12-22-8-13-3-14(9-22)5-15(4-13)10-22/h6-7,13-15,26H,2-5,8-12H2,1H3,(H,24,25).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate has a molecular weight of 421.92 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate is sourced from PubChem (CID 7359024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).