N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C20H29IN4O3S — CID 111893626

IUPACN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCc2sccc2C)cc1OC.I
InChIInChI=1S/C20H28N4O3S.HI/c1-5-22-19(25)13-27-16-7-6-15(10-17(16)26-4)11-23-20(21-3)24-12-18-14(2)8-9-28-18;/h6-10H,5,11-13H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyIIICPXPIPYGUJQ-UHFFFAOYSA-N
MW532.45 g/mol
LogP3.06
Rot. Bonds9

About N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111893626) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111893626
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC NameN-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCc2sccc2C)cc1OC.I
InChIInChI=1S/C20H28N4O3S.HI/c1-5-22-19(25)13-27-16-7-6-15(10-17(16)26-4)11-23-20(21-3)24-12-18-14(2)8-9-28-18;/h6-10H,5,11-13H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyIIICPXPIPYGUJQ-UHFFFAOYSA-N
XLogP3.06
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359309
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 110964136
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111589398
2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111883005
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111893367
N-ethyl-2-[4-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 111900067

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111893626) is N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1ccc(CN/C(=N/C)NCc2sccc2C)cc1OC.I.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is IIICPXPIPYGUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-5-22-19(25)13-27-16-7-6-15(10-17(16)26-4)11-23-20(21-3)24-12-18-14(2)8-9-28-18;/h6-10H,5,11-13H2,1-4H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111893626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).