N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C20H27IN4O2S — CID 111556679

IUPACN-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-3-13-26-17-9-5-4-8-16(17)15-24-20(21-2)23-12-7-11-22-19(25)18-10-6-14-27-18;/h3-6,8-10,14H,1,7,11-13,15H2,2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFXHASYCHIAREBZ-UHFFFAOYSA-N
MW514.43 g/mol
LogP3.42
Rot. Bonds10

About N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111556679) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111556679
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC NameN-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-3-13-26-17-9-5-4-8-16(17)15-24-20(21-2)23-12-7-11-22-19(25)18-10-6-14-27-18;/h3-6,8-10,14H,1,7,11-13,15H2,2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFXHASYCHIAREBZ-UHFFFAOYSA-N
XLogP3.42
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 53.42
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111889546
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111556423
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111556679) is N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I.
What is the InChIKey of N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is FXHASYCHIAREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-3-13-26-17-9-5-4-8-16(17)15-24-20(21-2)23-12-7-11-22-19(25)18-10-6-14-27-18;/h3-6,8-10,14H,1,7,11-13,15H2,2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111556679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).