(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate

C24H31NO5 — CID 3358991

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO5/c1-3-29-21-5-4-19(15(2)26)9-20(21)14-30-22(27)13-25-23(28)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,16-18H,3,6-8,10-14H2,1-2H3,(H,25,28)
InChIKeyBAYNIMBUCHFOKZ-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.66
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate

(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 3358991) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID3358991
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO5/c1-3-29-21-5-4-19(15(2)26)9-20(21)14-30-22(27)13-25-23(28)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,16-18H,3,6-8,10-14H2,1-2H3,(H,25,28)
InChIKeyBAYNIMBUCHFOKZ-UHFFFAOYSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190646
(5-acetyl-2-ethoxyphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878744
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
(5-acetyl-2-ethoxyphenyl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 29191315
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
(2-ethoxyphenyl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755551
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
(5-acetyl-2-ethoxyphenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013688
N-[2-(2-ethoxyanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 51185847
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 8638102
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate (CID 3358991) is (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate is CCOc1ccc(C(C)=O)cc1COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is BAYNIMBUCHFOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-3-29-21-5-4-19(15(2)26)9-20(21)14-30-22(27)13-25-23(28)24-10-16-6-17(11-24)8-18(7-16)12-24/h4-5,9,16-18H,3,6-8,10-14H2,1-2H3,(H,25,28).
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate?
(5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 413.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 3358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).