diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate

C22H29N3O5 — CID 55436854

IUPACdiethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCC(=O)N(C)C2(C#N)CCCCC2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H29N3O5/c1-4-29-20(27)16-11-17(21(28)30-5-2)13-18(12-16)24-14-19(26)25(3)22(15-23)9-7-6-8-10-22/h11-13,24H,4-10,14H2,1-3H3
InChIKeyMNRQOJHDIPUKDN-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.14
Rot. Bonds8

About diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55436854) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
PubChem CID55436854
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namediethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCC(=O)N(C)C2(C#N)CCCCC2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H29N3O5/c1-4-29-20(27)16-11-17(21(28)30-5-2)13-18(12-16)24-14-19(26)25(3)22(15-23)9-7-6-8-10-22/h11-13,24H,4-10,14H2,1-3H3
InChIKeyMNRQOJHDIPUKDN-UHFFFAOYSA-N
XLogP3.14
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
N-(1-cyanocyclohexyl)-2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-methylacetamide
CID 55626665
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529347
2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 32906515
2-(4-chloro-2-methoxy-5-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 32899898
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253937
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
N-(1-cyanocyclohexyl)-N-methyl-2-(2-phenoxyanilino)acetamide
CID 32899810
N-(1-cyanocyclohexyl)-N-methyl-2-(N,3,5-trimethylanilino)acetamide
CID 52689443
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203739
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (CID 55436854) is diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NCC(=O)N(C)C2(C#N)CCCCC2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MNRQOJHDIPUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-29-20(27)16-11-17(21(28)30-5-2)13-18(12-16)24-14-19(26)25(3)22(15-23)9-7-6-8-10-22/h11-13,24H,4-10,14H2,1-3H3.
What are the key properties of diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55436854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).