[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H29N3O5 — CID 8529347

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C1(C#N)CCCCC1
InChIInChI=1S/C22H29N3O5/c1-21(2,3)30-20(28)24-17-10-8-9-16(13-17)19(27)29-14-18(26)25(4)22(15-23)11-6-5-7-12-22/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28)
InChIKeyWWJPWOKKEZNXGJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.88
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8529347) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8529347
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCN(C(=O)COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C1(C#N)CCCCC1
InChIInChI=1S/C22H29N3O5/c1-21(2,3)30-20(28)24-17-10-8-9-16(13-17)19(27)29-14-18(26)25(4)22(15-23)11-6-5-7-12-22/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28)
InChIKeyWWJPWOKKEZNXGJ-UHFFFAOYSA-N
XLogP3.88
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55436854
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 46827614
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521086
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520872
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520965

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8529347) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CN(C(=O)COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WWJPWOKKEZNXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-21(2,3)30-20(28)24-17-10-8-9-16(13-17)19(27)29-14-18(26)25(4)22(15-23)11-6-5-7-12-22/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,24,28).
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 415.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8529347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).