4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H25IN4O3 — CID 111880054

IUPAC4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H24N4O3.HI/c1-21-19(22-11-13-4-6-14(7-5-13)18(20)24)23-12-15-8-9-16(25-2)10-17(15)26-3;/h4-10H,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyNFHOJGAIZAQJIT-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.29
Rot. Bonds7

About 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111880054) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111880054
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H24N4O3.HI/c1-21-19(22-11-13-4-6-14(7-5-13)18(20)24)23-12-15-8-9-16(25-2)10-17(15)26-3;/h4-10H,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H
InChIKeyNFHOJGAIZAQJIT-UHFFFAOYSA-N
XLogP2.29
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111879352
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408
1-benzyl-3-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111492861
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111878181

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111880054) is 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(N)=O)cc1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is NFHOJGAIZAQJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-21-19(22-11-13-4-6-14(7-5-13)18(20)24)23-12-15-8-9-16(25-2)10-17(15)26-3;/h4-10H,11-12H2,1-3H3,(H2,20,24)(H2,21,22,23);1H.
What are the key properties of 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111880054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).