ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate

C29H37N3O5 — CID 59168687

IUPACethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C#N)OC(=O)C2CCCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C29H37N3O5/c1-2-36-26(33)22-8-6-21(7-9-22)25(17-30)37-27(34)23-4-3-5-24(13-23)31-28(35)32-29-14-18-10-19(15-29)12-20(11-18)16-29/h6-9,18-20,23-25H,2-5,10-16H2,1H3,(H2,31,32,35)
InChIKeyVQRNZPWVDSZWQB-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.80
Rot. Bonds7

About ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate

ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate (PubChem CID 59168687) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate
PubChem CID59168687
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Nameethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C#N)OC(=O)C2CCCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1
InChIInChI=1S/C29H37N3O5/c1-2-36-26(33)22-8-6-21(7-9-22)25(17-30)37-27(34)23-4-3-5-24(13-23)31-28(35)32-29-14-18-10-19(15-29)12-20(11-18)16-29/h6-9,18-20,23-25H,2-5,10-16H2,1H3,(H2,31,32,35)
InChIKeyVQRNZPWVDSZWQB-UHFFFAOYSA-N
XLogP4.80
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate with MolForge

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Related Compounds

[2-(2-ethoxyethoxy)-1-phenylethyl] 3-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 70688854
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
CID 59168665
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
ethyl 2-(1-adamantylcarbamoylamino)benzoate
CID 108895961
1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 25414893
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate?
The IUPAC name of ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate (CID 59168687) is ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate?
The canonical SMILES for ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate is CCOC(=O)c1ccc(C(C#N)OC(=O)C2CCCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1.
What is the InChIKey of ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate?
The InChIKey is VQRNZPWVDSZWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-2-36-26(33)22-8-6-21(7-9-22)25(17-30)37-27(34)23-4-3-5-24(13-23)31-28(35)32-29-14-18-10-19(15-29)12-20(11-18)16-29/h6-9,18-20,23-25H,2-5,10-16H2,1H3,(H2,31,32,35).
What are the key properties of ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate?
ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate has a molecular weight of 507.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate is sourced from PubChem (CID 59168687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).