methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

C25H34N4O3 — CID 109459358

IUPACmethyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H34N4O3/c1-18-14-21(12-13-29(18)17-19-8-6-5-7-9-19)28-25(26-2)27-16-20-10-11-23(31-3)22(15-20)24(30)32-4/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28)
InChIKeyKONCNAMGGVOPOM-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.20
Rot. Bonds7

About methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 109459358) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID109459358
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namemethyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C25H34N4O3/c1-18-14-21(12-13-29(18)17-19-8-6-5-7-9-19)28-25(26-2)27-16-20-10-11-23(31-3)22(15-20)24(30)32-4/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28)
InChIKeyKONCNAMGGVOPOM-UHFFFAOYSA-N
XLogP3.20
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.20
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'}

Analyze methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109458785
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
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)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine
CID 109457736
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
CID 110957906
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-(3-methoxypropoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457215
N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109457274

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (CID 109459358) is methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is C/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is KONCNAMGGVOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18-14-21(12-13-29(18)17-19-8-6-5-7-9-19)28-25(26-2)27-16-20-10-11-23(31-3)22(15-20)24(30)32-4/h5-11,15,18,21H,12-14,16-17H2,1-4H3,(H2,26,27,28).
What are the key properties of methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 438.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 109459358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).