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

C24H26N4O3 — CID 139798650

IUPACmethyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
SMILES[H]/N=C(\C)N1CCC(CC(=O)Nc2cc(C(=O)OC)cc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C24H26N4O3/c1-16(26)28-8-6-17(7-9-28)11-23(29)27-22-13-20(12-21(14-22)24(30)31-2)19-5-3-4-18(10-19)15-25/h3-5,10,12-14,17,26H,6-9,11H2,1-2H3,(H,27,29)/b26-16+
InChIKeyCHAIDSINVDNYKL-WGOQTCKBSA-N
MW418.50 g/mol
LogP4.05
Rot. Bonds5

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

methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate (PubChem CID 139798650) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
PubChem CID139798650
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
SMILES[H]/N=C(\C)N1CCC(CC(=O)Nc2cc(C(=O)OC)cc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C24H26N4O3/c1-16(26)28-8-6-17(7-9-28)11-23(29)27-22-13-20(12-21(14-22)24(30)31-2)19-5-3-4-18(10-19)15-25/h3-5,10,12-14,17,26H,6-9,11H2,1-2H3,(H,27,29)/b26-16+
InChIKeyCHAIDSINVDNYKL-WGOQTCKBSA-N
XLogP4.05
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
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)ethoxy]benzoate
CID 139798605
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
methyl 3-(3-cyanophenyl)-5-(phenylmethoxymethyl)benzoate
CID 70156644
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
CID 139798648
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2591381
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate (CID 139798650) is methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate is [H]/N=C(\C)N1CCC(CC(=O)Nc2cc(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)acetyl]amino]benzoate?
The InChIKey is CHAIDSINVDNYKL-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(26)28-8-6-17(7-9-28)11-23(29)27-22-13-20(12-21(14-22)24(30)31-2)19-5-3-4-18(10-19)15-25/h3-5,10,12-14,17,26H,6-9,11H2,1-2H3,(H,27,29)/b26-16+.
What are the key properties of methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate?
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate has a molecular weight of 418.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 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)acetyl]amino]benzoate is sourced from PubChem (CID 139798650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).