methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide

C20H27IN4O2 — CID 111192985

IUPACmethyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(24-15-12-18-6-4-5-13-22-18)23-14-11-16-7-9-17(10-8-16)19(25)26-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyBAQRQCJWXCSBMU-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.83
Rot. Bonds8

About methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide

methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide (PubChem CID 111192985) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
PubChem CID111192985
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Namemethyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(C(=O)OC)cc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-3-21-20(24-15-12-18-6-4-5-13-22-18)23-14-11-16-7-9-17(10-8-16)19(25)26-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,21,23,24);1H
InChIKeyBAQRQCJWXCSBMU-UHFFFAOYSA-N
XLogP2.83
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111835823
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111191360
3-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667870
methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
CID 111903911
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide (CID 111192985) is methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide is CCN/C(=N\CCc1ccccn1)NCCc1ccc(C(=O)OC)cc1.I.
What is the InChIKey of methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
The InChIKey is BAQRQCJWXCSBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-3-21-20(24-15-12-18-6-4-5-13-22-18)23-14-11-16-7-9-17(10-8-16)19(25)26-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide?
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide is sourced from PubChem (CID 111192985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).