N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H35IN4O3 — CID 111406922

IUPACN,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCCOCCOC)cc1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-24(6-2)19(25)18-10-8-17(9-11-18)16-23-20(21-3)22-12-7-13-27-15-14-26-4;/h8-11H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXAMVMOULSDJUCY-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.50
Rot. Bonds12

About N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111406922) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111406922
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCCOCCOC)cc1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-24(6-2)19(25)18-10-8-17(9-11-18)16-23-20(21-3)22-12-7-13-27-15-14-26-4;/h8-11H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyXAMVMOULSDJUCY-UHFFFAOYSA-N
XLogP2.50
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.50
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

N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
N,N-diethyl-4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111644567
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405803
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111406236
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111692432
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111406253

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111406922) is N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCCCOCCOC)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is XAMVMOULSDJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-5-24(6-2)19(25)18-10-8-17(9-11-18)16-23-20(21-3)22-12-7-13-27-15-14-26-4;/h8-11H,5-7,12-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111406922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).