methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate

C24H27N3O3 — CID 139798605

IUPACmethyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
SMILES[H]/N=C(\C)N1CCC(CCOc2cc(C(=O)OC)cc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C24H27N3O3/c1-17(26)27-9-6-18(7-10-27)8-11-30-23-14-21(13-22(15-23)24(28)29-2)20-5-3-4-19(12-20)16-25/h3-5,12-15,18,26H,6-11H2,1-2H3/b26-17+
InChIKeyBGYKUZRVOZXOSF-YZSQISJMSA-N
MW405.50 g/mol
LogP4.49
Rot. Bonds6

About methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate

methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate (PubChem CID 139798605) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
PubChem CID139798605
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
SMILES[H]/N=C(\C)N1CCC(CCOc2cc(C(=O)OC)cc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C24H27N3O3/c1-17(26)27-9-6-18(7-10-27)8-11-30-23-14-21(13-22(15-23)24(28)29-2)20-5-3-4-19(12-20)16-25/h3-5,12-15,18,26H,6-11H2,1-2H3/b26-17+
InChIKeyBGYKUZRVOZXOSF-YZSQISJMSA-N
XLogP4.49
TPSA86.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
CID 139798648
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
methyl 3-[[3-(acetyloxymethyl)phenoxy]methyl]-5-(3-cyanophenyl)benzoate
CID 139925060
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 71009661
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate (CID 139798605) is methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate is [H]/N=C(\C)N1CCC(CCOc2cc(C(=O)OC)cc(-c3cccc(C#N)c3)c2)CC1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate?
The InChIKey is BGYKUZRVOZXOSF-YZSQISJMSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(26)27-9-6-18(7-10-27)8-11-30-23-14-21(13-22(15-23)24(28)29-2)20-5-3-4-19(12-20)16-25/h3-5,12-15,18,26H,6-11H2,1-2H3/b26-17+.
What are the key properties of methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate?
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate is sourced from PubChem (CID 139798605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).