N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H29IN4O3S — CID 111683255

IUPACN-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C20H28N4O3S.HI/c1-15(27-17-9-5-4-8-16(17)26-3)14-24-20(21-2)23-12-7-11-22-19(25)18-10-6-13-28-18;/h4-6,8-10,13,15H,7,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUYENTYXREQWRFM-UHFFFAOYSA-N
MW532.45 g/mol
LogP3.13
Rot. Bonds10

About N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111683255) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111683255
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC NameN-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C20H28N4O3S.HI/c1-15(27-17-9-5-4-8-16(17)26-3)14-24-20(21-2)23-12-7-11-22-19(25)18-10-6-13-28-18;/h4-6,8-10,13,15H,7,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUYENTYXREQWRFM-UHFFFAOYSA-N
XLogP3.13
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
1-(5-methoxypentyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682876
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111682136
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
N-(2-methoxyethyl)-2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111683041

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111683255) is N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is UYENTYXREQWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-15(27-17-9-5-4-8-16(17)26-3)14-24-20(21-2)23-12-7-11-22-19(25)18-10-6-13-28-18;/h4-6,8-10,13,15H,7,11-12,14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111683255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).