4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H31IN4O3 — CID 111873230

IUPAC4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(24-15-17-5-9-19(10-6-17)21(27)26(2)3)25-16-18-7-11-20(12-8-18)29-14-13-28-4;/h5-12H,13-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyXOZGHWKQTAKSTG-UHFFFAOYSA-N
MW526.42 g/mol
LogP2.90
Rot. Bonds9

About 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873230) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873230
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(24-15-17-5-9-19(10-6-17)21(27)26(2)3)25-16-18-7-11-20(12-8-18)29-14-13-28-4;/h5-12H,13-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyXOZGHWKQTAKSTG-UHFFFAOYSA-N
XLogP2.90
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
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

4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874553
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874948
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
4-[[[N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874018
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605168
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872894
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258280

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873230) is 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(OCCOC)cc1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is XOZGHWKQTAKSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-23-22(24-15-17-5-9-19(10-6-17)21(27)26(2)3)25-16-18-7-11-20(12-8-18)29-14-13-28-4;/h5-12H,13-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).