[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C20H25ClN2O5 — CID 7253937

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C20H25ClN2O5/c1-4-27-18-15(21)10-14(11-16(18)26-3)19(25)28-12-17(24)23(2)20(13-22)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3
InChIKeyPMBJAYXXZFVENT-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.59
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 7253937) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID7253937
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C20H25ClN2O5/c1-4-27-18-15(21)10-14(11-16(18)26-3)19(25)28-12-17(24)23(2)20(13-22)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3
InChIKeyPMBJAYXXZFVENT-UHFFFAOYSA-N
XLogP3.59
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952488
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499758
2-(4-chloro-2-methoxy-5-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 32899898
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654353
2-(3-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 17468407
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11892412
2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014349
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 42318884

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 7253937) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1OC.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is PMBJAYXXZFVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-4-27-18-15(21)10-14(11-16(18)26-3)19(25)28-12-17(24)23(2)20(13-22)8-6-5-7-9-20/h10-11H,4-9,12H2,1-3H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 408.88 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 7253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).