methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

C19H25IN4O3 — CID 111193715

IUPACmethyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C19H24N4O3.HI/c1-20-19(22-11-9-15-6-4-5-10-21-15)23-13-14-7-8-17(25-2)16(12-14)18(24)26-3;/h4-8,10,12H,9,11,13H2,1-3H3,(H2,20,22,23);1H
InChIKeyAFUILBMYNRYUIM-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.40
Rot. Bonds7

About methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide

methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111193715) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111193715
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Namemethyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(OC)c(C(=O)OC)c1.I
InChIInChI=1S/C19H24N4O3.HI/c1-20-19(22-11-9-15-6-4-5-10-21-15)23-13-14-7-8-17(25-2)16(12-14)18(24)26-3;/h4-8,10,12H,9,11,13H2,1-3H3,(H2,20,22,23);1H
InChIKeyAFUILBMYNRYUIM-UHFFFAOYSA-N
XLogP2.40
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111882516
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194054
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970746
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide (CID 111193715) is methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(\NCCc1ccccn1)NCc1ccc(OC)c(C(=O)OC)c1.I.
What is the InChIKey of methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is AFUILBMYNRYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-20-19(22-11-9-15-6-4-5-10-21-15)23-13-14-7-8-17(25-2)16(12-14)18(24)26-3;/h4-8,10,12H,9,11,13H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111193715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).