N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C15H25IN4O3 — CID 111249252

IUPACN-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NCc1cccc(OC)c1.I
InChIInChI=1S/C15H24N4O3.HI/c1-16-15(19-11-14(20)17-7-8-21-2)18-10-12-5-4-6-13(9-12)22-3;/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyVFPIIGKMFAASRJ-UHFFFAOYSA-N
MW436.29 g/mol
LogP0.74
Rot. Bonds8

About N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111249252) has the molecular formula C15H25IN4O3 and a molecular weight of 436.29 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111249252
Molecular FormulaC15H25IN4O3
Molecular Weight436.29 g/mol
Exact Mass436.10
IUPAC NameN-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NCc1cccc(OC)c1.I
InChIInChI=1S/C15H24N4O3.HI/c1-16-15(19-11-14(20)17-7-8-21-2)18-10-12-5-4-6-13(9-12)22-3;/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyVFPIIGKMFAASRJ-UHFFFAOYSA-N
XLogP0.74
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
N-(2-methoxyethyl)-2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111939601
N-[2-(2-methoxyethoxy)ethyl]-2-(3-methoxyphenyl)acetamide
CID 86985384
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251052
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111249252) is N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)NCc1cccc(OC)c1.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VFPIIGKMFAASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.HI/c1-16-15(19-11-14(20)17-7-8-21-2)18-10-12-5-4-6-13(9-12)22-3;/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 436.29 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111249252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).