methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate

C25H34N4O2 — CID 109458264

IUPACmethyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H34N4O2/c1-19-17-23(14-16-29(19)18-21-7-5-4-6-8-21)28-25(26-2)27-15-13-20-9-11-22(12-10-20)24(30)31-3/h4-12,19,23H,13-18H2,1-3H3,(H2,26,27,28)
InChIKeyXRURYPZUMBQIQB-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate

methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate (PubChem CID 109458264) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
PubChem CID109458264
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Namemethyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
SMILESC/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H34N4O2/c1-19-17-23(14-16-29(19)18-21-7-5-4-6-8-21)28-25(26-2)27-15-13-20-9-11-22(12-10-20)24(30)31-3/h4-12,19,23H,13-18H2,1-3H3,(H2,26,27,28)
InChIKeyXRURYPZUMBQIQB-UHFFFAOYSA-N
XLogP3.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109459358
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109458639
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109458585
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
N-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109459126
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109457565
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate (CID 109458264) is methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate is C/N=C(\NCCc1ccc(C(=O)OC)cc1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
The InChIKey is XRURYPZUMBQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19-17-23(14-16-29(19)18-21-7-5-4-6-8-21)28-25(26-2)27-15-13-20-9-11-22(12-10-20)24(30)31-3/h4-12,19,23H,13-18H2,1-3H3,(H2,26,27,28).
What are the key properties of methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate?
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate has a molecular weight of 422.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate is sourced from PubChem (CID 109458264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).