[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate

C22H27F2NO5 — CID 9339490

IUPAC[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-28-18-9-12(2-3-17(18)30-22(23)24)10-25-19(26)11-29-21(27)20-15-5-13-4-14(7-15)8-16(20)6-13/h2-3,9,13-16,20,22H,4-8,10-11H2,1H3,(H,25,26)
InChIKeyKNSBQTZDKBAXDI-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.53
Rot. Bonds8

About [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 9339490) has the molecular formula C22H27F2NO5 and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID9339490
Molecular FormulaC22H27F2NO5
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-28-18-9-12(2-3-17(18)30-22(23)24)10-25-19(26)11-29-21(27)20-15-5-13-4-14(7-15)8-16(20)6-13/h2-3,9,13-16,20,22H,4-8,10-11H2,1H3,(H,25,26)
InChIKeyKNSBQTZDKBAXDI-UHFFFAOYSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate with MolForge

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8518671
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641677
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 9261479
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518171
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894841
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288266
2-(cyclooctylamino)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8558997
2-(2-chloro-4-fluorophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 41498200
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate (CID 9339490) is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate is COc1cc(CNC(=O)COC(=O)C2C3CC4CC(C3)CC2C4)ccc1OC(F)F.
What is the InChIKey of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is KNSBQTZDKBAXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5/c1-28-18-9-12(2-3-17(18)30-22(23)24)10-25-19(26)11-29-21(27)20-15-5-13-4-14(7-15)8-16(20)6-13/h2-3,9,13-16,20,22H,4-8,10-11H2,1H3,(H,25,26).
What are the key properties of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 9339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).